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

C28H39N3O2 — CID 43917846

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCCCCC4)c3)CC2)c1
InChIInChI=1S/C28H39N3O2/c1-33-27-11-7-10-25(19-27)22-31-16-12-26(13-17-31)28(32)29-20-23-8-6-9-24(18-23)21-30-14-4-2-3-5-15-30/h6-11,18-19,26H,2-5,12-17,20-22H2,1H3,(H,29,32)
InChIKeyIMWBCIYZOZTBNX-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.60
Rot. Bonds8

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

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 43917846) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID43917846
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCCCCC4)c3)CC2)c1
InChIInChI=1S/C28H39N3O2/c1-33-27-11-7-10-25(19-27)22-31-16-12-26(13-17-31)28(32)29-20-23-8-6-9-24(18-23)21-30-14-4-2-3-5-15-30/h6-11,18-19,26H,2-5,12-17,20-22H2,1H3,(H,29,32)
InChIKeyIMWBCIYZOZTBNX-UHFFFAOYSA-N
XLogP4.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917843
N-[(3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284778
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
N-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 47067999
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
1-[(2,4-dichlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53284653
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
N-[2-(diethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3152666
1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39690338

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 43917846) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCCCCC4)c3)CC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is IMWBCIYZOZTBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-33-27-11-7-10-25(19-27)22-31-16-12-26(13-17-31)28(32)29-20-23-8-6-9-24(18-23)21-30-14-4-2-3-5-15-30/h6-11,18-19,26H,2-5,12-17,20-22H2,1H3,(H,29,32).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).