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

C27H35Cl2N3O — CID 43917450

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H35Cl2N3O/c28-25-11-10-23(16-26(25)29)19-32-14-6-9-24(20-32)27(33)30-17-21-7-5-8-22(15-21)18-31-12-3-1-2-4-13-31/h5,7-8,10-11,15-16,24H,1-4,6,9,12-14,17-20H2,(H,30,33)
InChIKeyOGVKAFGQAPYBGR-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.90
Rot. Bonds7

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

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 43917450) has the molecular formula C27H35Cl2N3O and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID43917450
Molecular FormulaC27H35Cl2N3O
Molecular Weight488.50 g/mol
Exact Mass487.22
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H35Cl2N3O/c28-25-11-10-23(16-26(25)29)19-32-14-6-9-24(20-32)27(33)30-17-21-7-5-8-22(15-21)18-31-12-3-1-2-4-13-31/h5,7-8,10-11,15-16,24H,1-4,6,9,12-14,17-20H2,(H,30,33)
InChIKeyOGVKAFGQAPYBGR-UHFFFAOYSA-N
XLogP5.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43920949
1-[(2,4-dichlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917427
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-[(2,6-dichlorophenyl)methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917458
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
1-[(3,4-dichlorophenyl)methyl]-N-pentylpiperidine-3-carboxamide
CID 43924572

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide (CID 43917450) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is OGVKAFGQAPYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O/c28-25-11-10-23(16-26(25)29)19-32-14-6-9-24(20-32)27(33)30-17-21-7-5-8-22(15-21)18-31-12-3-1-2-4-13-31/h5,7-8,10-11,15-16,24H,1-4,6,9,12-14,17-20H2,(H,30,33).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 5.90, 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-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43917450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).