4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane

C62H74ClN9O9 — CID 157092797

IUPAC4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane
SMILESC1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCCC)cc3)ncc2OC)c1.CCCCc1ccc(N)cc1.CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O3.C14H12ClN3O3.C10H13NO2.C10H15N.C4H8O/c1-4-6-8-17-11-13-18(14-12-17)27-24-25-16-21(30-3)23(28-24)31-20-10-7-9-19(15-20)26-22(29)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9;1-2-4-5-3-1/h5,7,9-16H,2,4,6,8H2,1,3H3,(H,26,29)(H,25,27,28);3-8H,1H2,2H3,(H,17,19);5-8H,2-4H2,1H3;5-8H,2-4,11H2,1H3;1-4H2
InChIKeyAEVZQZVIVPQYQY-UHFFFAOYSA-N
MW1124.78 g/mol
LogP14.89
Rot. Bonds22

About 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane

4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane (PubChem CID 157092797) has the molecular formula C62H74ClN9O9 and a molecular weight of 1124.78 g/mol. Its IUPAC name is 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane.

Molecular Properties

Compound Name4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane
PubChem CID157092797
Molecular FormulaC62H74ClN9O9
Molecular Weight1124.78 g/mol
Exact Mass1123.53
IUPAC Name4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane
SMILESC1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCCC)cc3)ncc2OC)c1.CCCCc1ccc(N)cc1.CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O3.C14H12ClN3O3.C10H13NO2.C10H15N.C4H8O/c1-4-6-8-17-11-13-18(14-12-17)27-24-25-16-21(30-3)23(28-24)31-20-10-7-9-19(15-20)26-22(29)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9;1-2-4-5-3-1/h5,7,9-16H,2,4,6,8H2,1,3H3,(H,26,29)(H,25,27,28);3-8H,1H2,2H3,(H,17,19);5-8H,2-4H2,1H3;5-8H,2-4,11H2,1H3;1-4H2
InChIKeyAEVZQZVIVPQYQY-UHFFFAOYSA-N
XLogP14.89
TPSA237.10 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.78
LogP ≤ 514.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 118736530
N-[3-[2-[4-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380579
N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380580
N-(3-(5-methoxy-2-(2-(2-methoxyethyl)isoindolin-5-ylamino)pyrimidin-4-yloxy)phenyl)acrylamide
CID 90469421
N-[3-[2-[2,3-dihydro-1H-indol-4-yl(2-methoxyethyl)amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 117799403
N-(3-(5-methoxy-2-(1-(2-methoxyethyl)indolin-4-ylamino)pyrimidin-4-yloxy)phenyl)acrylamide
CID 117815588
N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 118067211
N-[3-[5-methoxy-2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 123413637
N-[3-[5-morpholin-4-yl-2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 139490088
N-[3-[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 143919284
N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]acetamide
CID 146383878
1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;1-fluoro-4-nitrobenzene;methane;1-(2-methoxyethyl)-4-(4-nitrophenyl)piperazine;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;N-[3-[5-methoxy-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-(4-nitrophenyl)piperazine;piperazine
CID 157204273

Frequently Asked Questions

What is the IUPAC name of 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane?
The IUPAC name of 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane (CID 157092797) is 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane.
What is the SMILES notation for 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane?
The canonical SMILES for 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane is C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCCC)cc3)ncc2OC)c1.CCCCc1ccc(N)cc1.CCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane?
The InChIKey is AEVZQZVIVPQYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C14H12ClN3O3.C10H13NO2.C10H15N.C4H8O/c1-4-6-8-17-11-13-18(14-12-17)27-24-25-16-21(30-3)23(28-24)31-20-10-7-9-19(15-20)26-22(29)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-2-3-4-9-5-7-10(11)8-6-9;1-2-4-5-3-1/h5,7,9-16H,2,4,6,8H2,1,3H3,(H,26,29)(H,25,27,28);3-8H,1H2,2H3,(H,17,19);5-8H,2-4H2,1H3;5-8H,2-4,11H2,1H3;1-4H2.
What are the key properties of 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane?
4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane has a molecular weight of 1124.78 g/mol, XLogP of 14.89, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylaniline;N-[3-[2-(4-butylanilino)-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-butyl-4-nitrobenzene;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;oxolane is sourced from PubChem (CID 157092797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).