N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide

C21H22ClN3O5 — CID 4995639

IUPACN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-3-4-5-20(26)24-17-10-8-15(13-19(17)30-2)23-21(27)11-7-14-6-9-16(22)18(12-14)25(28)29/h6-13H,3-5H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyKUDVRORNVUQCNH-UHFFFAOYSA-N
MW431.88 g/mol
LogP5.04
Rot. Bonds9

About N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide

N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide (PubChem CID 4995639) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
PubChem CID4995639
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-3-4-5-20(26)24-17-10-8-15(13-19(17)30-2)23-21(27)11-7-14-6-9-16(22)18(12-14)25(28)29/h6-13H,3-5H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyKUDVRORNVUQCNH-UHFFFAOYSA-N
XLogP5.04
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5055275
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
N-[3-methoxy-4-(pentanoylamino)phenyl]-4-methyl-3-nitrobenzamide
CID 3776414
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55674794
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
N-[4-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]-2-methoxyphenyl]pentanamide
CID 4660294

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide?
The IUPAC name of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide (CID 4995639) is N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide.
What is the SMILES notation for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide?
The canonical SMILES for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide is CCCCC(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide?
The InChIKey is KUDVRORNVUQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-3-4-5-20(26)24-17-10-8-15(13-19(17)30-2)23-21(27)11-7-14-6-9-16(22)18(12-14)25(28)29/h6-13H,3-5H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide?
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide has a molecular weight of 431.88 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide is sourced from PubChem (CID 4995639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).