4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

C42H50N4O2 — CID 102452261

IUPAC4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C42H50N4O2/c1-2-3-5-10-33-12-18-38(19-13-33)42(48)46(40-24-29-44(30-25-40)32-39-11-6-7-26-43-39)31-34-14-16-35(17-15-34)36-20-22-37(23-21-36)41(47)45-27-8-4-9-28-45/h6-7,11-23,26,40H,2-5,8-10,24-25,27-32H2,1H3
InChIKeyKIKNOGFPIXJHBJ-UHFFFAOYSA-N
MW642.89 g/mol
LogP8.41
Rot. Bonds12

About 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide (PubChem CID 102452261) has the molecular formula C42H50N4O2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
PubChem CID102452261
Molecular FormulaC42H50N4O2
Molecular Weight642.89 g/mol
Exact Mass642.39
IUPAC Name4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C42H50N4O2/c1-2-3-5-10-33-12-18-38(19-13-33)42(48)46(40-24-29-44(30-25-40)32-39-11-6-7-26-43-39)31-34-14-16-35(17-15-34)36-20-22-37(23-21-36)41(47)45-27-8-4-9-28-45/h6-7,11-23,26,40H,2-5,8-10,24-25,27-32H2,1H3
InChIKeyKIKNOGFPIXJHBJ-UHFFFAOYSA-N
XLogP8.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11365179
N-[(4-morpholin-4-ylphenyl)methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11295672
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
N-(1-ethylpiperidin-4-yl)-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 59688900
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate
CID 11570990
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 11685968
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide (CID 102452261) is 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The InChIKey is KIKNOGFPIXJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O2/c1-2-3-5-10-33-12-18-38(19-13-33)42(48)46(40-24-29-44(30-25-40)32-39-11-6-7-26-43-39)31-34-14-16-35(17-15-34)36-20-22-37(23-21-36)41(47)45-27-8-4-9-28-45/h6-7,11-23,26,40H,2-5,8-10,24-25,27-32H2,1H3.
What are the key properties of 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide has a molecular weight of 642.89 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 102452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).