2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide

C17H27N3O — CID 104979446

IUPAC2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(C)C2CCCNCC2)cc1
InChIInChI=1S/C17H27N3O/c1-14-5-7-15(8-6-14)12-19-17(21)13-20(2)16-4-3-10-18-11-9-16/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyDBXPCPTVTZUTQV-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.69
Rot. Bonds5

About 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide

2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 104979446) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID104979446
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(C)C2CCCNCC2)cc1
InChIInChI=1S/C17H27N3O/c1-14-5-7-15(8-6-14)12-19-17(21)13-20(2)16-4-3-10-18-11-9-16/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyDBXPCPTVTZUTQV-UHFFFAOYSA-N
XLogP1.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[azetidin-3-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 66185745
2-[(4-aminocyclohexyl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 79113304
2-[azepan-4-yl(methyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 107173449
2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide
CID 104979568
2-[azepan-4-yl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 104979582
N'-acetyl-2-[azepan-4-yl(methyl)amino]acetohydrazide
CID 107173328
N-[(4-fluoro-3-methylphenyl)methyl]-2-[methyl(pyrrolidin-3-yl)amino]acetamide
CID 63298312
2-[azepan-4-yl(methyl)amino]-N-(4-bromophenyl)acetamide
CID 104979596
2-[azepan-4-yl(methyl)amino]-N-(methylcarbamoyl)acetamide
CID 104979461
2-[azepan-4-yl(methyl)amino]acetic acid
CID 107173147
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
2-[azepan-4-yl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 104979554

Frequently Asked Questions

What is the IUPAC name of 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide (CID 104979446) is 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(C)C2CCCNCC2)cc1.
What is the InChIKey of 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is DBXPCPTVTZUTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14-5-7-15(8-6-14)12-19-17(21)13-20(2)16-4-3-10-18-11-9-16/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,19,21).
What are the key properties of 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 289.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 104979446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).