N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide

C27H36ClN3O — CID 43917657

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H36ClN3O/c28-26-7-5-6-24(18-26)21-31-16-12-25(13-17-31)27(32)29-19-22-8-10-23(11-9-22)20-30-14-3-1-2-4-15-30/h5-11,18,25H,1-4,12-17,19-21H2,(H,29,32)
InChIKeyFIQWOIIBRFVOCQ-UHFFFAOYSA-N
MW454.06 g/mol
LogP5.24
Rot. Bonds7

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 43917657) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID43917657
Molecular FormulaC27H36ClN3O
Molecular Weight454.06 g/mol
Exact Mass453.25
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H36ClN3O/c28-26-7-5-6-24(18-26)21-31-16-12-25(13-17-31)27(32)29-19-22-8-10-23(11-9-22)20-30-14-3-1-2-4-15-30/h5-11,18,25H,1-4,12-17,19-21H2,(H,29,32)
InChIKeyFIQWOIIBRFVOCQ-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-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917655
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-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
1-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 25249201
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-(cyclopropanecarbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 31642647

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide (CID 43917657) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FIQWOIIBRFVOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O/c28-26-7-5-6-24(18-26)21-31-16-12-25(13-17-31)27(32)29-19-22-8-10-23(11-9-22)20-30-14-3-1-2-4-15-30/h5-11,18,25H,1-4,12-17,19-21H2,(H,29,32).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-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-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).