N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide

C22H30N4O3 — CID 134016359

IUPACN-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)C(NC(=O)c2ccco2)C(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H30N4O3/c1-15(2)20(24-21(27)19-6-5-13-29-19)22(28)23-17-7-8-18(16(3)14-17)26-11-9-25(4)10-12-26/h5-8,13-15,20H,9-12H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyPSOLXFQCWFFHQO-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.73
Rot. Bonds6

About N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide

N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 134016359) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID134016359
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1cc(NC(=O)C(NC(=O)c2ccco2)C(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H30N4O3/c1-15(2)20(24-21(27)19-6-5-13-29-19)22(28)23-17-7-8-18(16(3)14-17)26-11-9-25(4)10-12-26/h5-8,13-15,20H,9-12H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyPSOLXFQCWFFHQO-UHFFFAOYSA-N
XLogP2.73
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 134016340
N-[4-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55457161
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 134016392
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55778376
4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide
CID 134016338
N-[1-(3-chloro-4-piperidin-1-ylanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 86830485
N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide
CID 49005878

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide (CID 134016359) is N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide is Cc1cc(NC(=O)C(NC(=O)c2ccco2)C(C)C)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is PSOLXFQCWFFHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)20(24-21(27)19-6-5-13-29-19)22(28)23-17-7-8-18(16(3)14-17)26-11-9-25(4)10-12-26/h5-8,13-15,20H,9-12H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 134016359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).