N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide

C29H35N5O4 — CID 130372663

IUPACN-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(NCCNc3ccc(C)cc3C)c(NC(=O)c3ccco3)c2)CC1
InChIInChI=1S/C29H35N5O4/c1-19-6-8-24(20(2)17-19)30-12-13-31-25-9-7-22(18-26(25)33-29(37)27-5-4-16-38-27)28(36)32-23-10-14-34(15-11-23)21(3)35/h4-9,16-18,23,30-31H,10-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyOHQQUXQDHGQIJU-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.41
Rot. Bonds9

About N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide

N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide (PubChem CID 130372663) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide
PubChem CID130372663
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC NameN-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(NCCNc3ccc(C)cc3C)c(NC(=O)c3ccco3)c2)CC1
InChIInChI=1S/C29H35N5O4/c1-19-6-8-24(20(2)17-19)30-12-13-31-25-9-7-22(18-26(25)33-29(37)27-5-4-16-38-27)28(36)32-23-10-14-34(15-11-23)21(3)35/h4-9,16-18,23,30-31H,10-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyOHQQUXQDHGQIJU-UHFFFAOYSA-N
XLogP4.41
TPSA115.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 130372751
N-[5-(4-benzamidopiperidine-1-carbonyl)-2-methylphenyl]furan-2-carboxamide
CID 37019545
3-benzamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 55634715
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 119474347
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 16613592
N-[5-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 41409796
N-[5-[4-(aminomethyl)piperidine-1-carbonyl]-2-methylphenyl]furan-2-carboxamide
CID 119422876
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 108559603
N-[5-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 26665761
N-[1-(4-bromobenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108550026
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]furan-2-carboxamide
CID 3218735
N-[2-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55550875

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide (CID 130372663) is N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide is CC(=O)N1CCC(NC(=O)c2ccc(NCCNc3ccc(C)cc3C)c(NC(=O)c3ccco3)c2)CC1.
What is the InChIKey of N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide?
The InChIKey is OHQQUXQDHGQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19-6-8-24(20(2)17-19)30-12-13-31-25-9-7-22(18-26(25)33-29(37)27-5-4-16-38-27)28(36)32-23-10-14-34(15-11-23)21(3)35/h4-9,16-18,23,30-31H,10-15H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide?
N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 130372663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).