N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide

C27H36ClN3O — CID 43917396

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C27H36ClN3O/c28-26-12-6-10-24(17-26)20-31-15-7-11-25(21-31)27(32)29-18-22-8-5-9-23(16-22)19-30-13-3-1-2-4-14-30/h5-6,8-10,12,16-17,25H,1-4,7,11,13-15,18-21H2,(H,29,32)
InChIKeyKPGUFWKJXGNFRM-UHFFFAOYSA-N
MW454.06 g/mol
LogP5.24
Rot. Bonds7

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 43917396) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID43917396
Molecular FormulaC27H36ClN3O
Molecular Weight454.06 g/mol
Exact Mass453.25
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C27H36ClN3O/c28-26-12-6-10-24(17-26)20-31-15-7-11-25(21-31)27(32)29-18-22-8-5-9-23(16-22)19-30-13-3-1-2-4-14-30/h5-6,8-10,12,16-17,25H,1-4,7,11,13-15,18-21H2,(H,29,32)
InChIKeyKPGUFWKJXGNFRM-UHFFFAOYSA-N
XLogP5.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917427
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
N-[(3-chlorophenyl)methyl]-1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 134796270
1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917655
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide (CID 43917396) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is KPGUFWKJXGNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O/c28-26-12-6-10-24(17-26)20-31-15-7-11-25(21-31)27(32)29-18-22-8-5-9-23(16-22)19-30-13-3-1-2-4-14-30/h5-6,8-10,12,16-17,25H,1-4,7,11,13-15,18-21H2,(H,29,32).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 454.06 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43917396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).