2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

C34H37N5O2 — CID 42663025

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C34H37N5O2/c1-2-25-10-12-29(13-11-25)37-34(41)38-30-14-15-32(31(22-30)33(40)36-24-28-9-6-18-35-23-28)39-19-16-27(17-20-39)21-26-7-4-3-5-8-26/h3-15,18,22-23,27H,2,16-17,19-21,24H2,1H3,(H,36,40)(H2,37,38,41)
InChIKeyHFWAYDYSZMQYBP-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.68
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42663025) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42663025
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C34H37N5O2/c1-2-25-10-12-29(13-11-25)37-34(41)38-30-14-15-32(31(22-30)33(40)36-24-28-9-6-18-35-23-28)39-19-16-27(17-20-39)21-26-7-4-3-5-8-26/h3-15,18,22-23,27H,2,16-17,19-21,24H2,1H3,(H,36,40)(H2,37,38,41)
InChIKeyHFWAYDYSZMQYBP-UHFFFAOYSA-N
XLogP6.68
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663026
2-(4-benzylpiperidin-1-yl)-5-(2-methylpropanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 1054199
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-(pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 42762477
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 3255178
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 42663025) is 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is CCc1ccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3cccnc3)c2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HFWAYDYSZMQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-2-25-10-12-29(13-11-25)37-34(41)38-30-14-15-32(31(22-30)33(40)36-24-28-9-6-18-35-23-28)39-19-16-27(17-20-39)21-26-7-4-3-5-8-26/h3-15,18,22-23,27H,2,16-17,19-21,24H2,1H3,(H,36,40)(H2,37,38,41).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 547.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42663025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).