N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide

C36H45N3O2 — CID 4014189

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C36H45N3O2/c1-2-3-6-11-28-14-16-31(17-15-28)35(40)37-32-18-19-34(33(27-32)36(41)39-22-9-5-10-23-39)38-24-20-30(21-25-38)26-29-12-7-4-8-13-29/h4,7-8,12-19,27,30H,2-3,5-6,9-11,20-26H2,1H3,(H,37,40)
InChIKeyPXNQPKXIECYIIO-UHFFFAOYSA-N
MW551.78 g/mol
LogP7.76
Rot. Bonds10

About N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide

N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide (PubChem CID 4014189) has the molecular formula C36H45N3O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
PubChem CID4014189
Molecular FormulaC36H45N3O2
Molecular Weight551.78 g/mol
Exact Mass551.35
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C36H45N3O2/c1-2-3-6-11-28-14-16-31(17-15-28)35(40)37-32-18-19-34(33(27-32)36(41)39-22-9-5-10-23-39)38-24-20-30(21-25-38)26-29-12-7-4-8-13-29/h4,7-8,12-19,27,30H,2-3,5-6,9-11,20-26H2,1H3,(H,37,40)
InChIKeyPXNQPKXIECYIIO-UHFFFAOYSA-N
XLogP7.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 4209218
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
CID 1054008
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4545096
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide (CID 4014189) is N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide?
The InChIKey is PXNQPKXIECYIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O2/c1-2-3-6-11-28-14-16-31(17-15-28)35(40)37-32-18-19-34(33(27-32)36(41)39-22-9-5-10-23-39)38-24-20-30(21-25-38)26-29-12-7-4-8-13-29/h4,7-8,12-19,27,30H,2-3,5-6,9-11,20-26H2,1H3,(H,37,40).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide has a molecular weight of 551.78 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide is sourced from PubChem (CID 4014189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).