N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide

C30H30N4O3 — CID 42762477

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccco1
InChIInChI=1S/C30H30N4O3/c35-29(32-21-24-8-4-14-31-20-24)26-19-25(33-30(36)28-9-5-17-37-28)10-11-27(26)34-15-12-23(13-16-34)18-22-6-2-1-3-7-22/h1-11,14,17,19-20,23H,12-13,15-16,18,21H2,(H,32,35)(H,33,36)
InChIKeyMPNHANHMJUPKBB-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.32
Rot. Bonds8

About N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide

N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 42762477) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID42762477
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccco1
InChIInChI=1S/C30H30N4O3/c35-29(32-21-24-8-4-14-31-20-24)26-19-25(33-30(36)28-9-5-17-37-28)10-11-27(26)34-15-12-23(13-16-34)18-22-6-2-1-3-7-22/h1-11,14,17,19-20,23H,12-13,15-16,18,21H2,(H,32,35)(H,33,36)
InChIKeyMPNHANHMJUPKBB-UHFFFAOYSA-N
XLogP5.32
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.32
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

2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 3255178
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663026
2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4018849
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4266773
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4042183
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42757286
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
N-[4-(4-benzylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 112985405
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide (CID 42762477) is N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1ccco1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is MPNHANHMJUPKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c35-29(32-21-24-8-4-14-31-20-24)26-19-25(33-30(36)28-9-5-17-37-28)10-11-27(26)34-15-12-23(13-16-34)18-22-6-2-1-3-7-22/h1-11,14,17,19-20,23H,12-13,15-16,18,21H2,(H,32,35)(H,33,36).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42762477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).