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

C16H24ClN3O — CID 104979568

IUPAC2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1Cl)C1CCCNCC1
InChIInChI=1S/C16H24ClN3O/c1-20(14-6-4-9-18-10-8-14)12-16(21)19-11-13-5-2-3-7-15(13)17/h2-3,5,7,14,18H,4,6,8-12H2,1H3,(H,19,21)
InChIKeyDMHDBIYXHMADHJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.03
Rot. Bonds5

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

2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 104979568) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID104979568
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1Cl)C1CCCNCC1
InChIInChI=1S/C16H24ClN3O/c1-20(14-6-4-9-18-10-8-14)12-16(21)19-11-13-5-2-3-7-15(13)17/h2-3,5,7,14,18H,4,6,8-12H2,1H3,(H,19,21)
InChIKeyDMHDBIYXHMADHJ-UHFFFAOYSA-N
XLogP2.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[methyl(pyrrolidin-3-yl)amino]acetamide
CID 55170845
2-[azepan-4-yl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 104979446
2-[azepan-4-yl(methyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 107173449
2-[azepan-4-yl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 104979582
2-[cyclohexyl(methyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 51224648
3-[(2-chlorophenyl)methyl]-1-cyclohexyl-1-methylurea
CID 108897626
3-[acetyl(cyclopentyl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 113116338
N-[(2-chlorophenyl)methyl]-3-piperidin-4-ylpropanamide
CID 62212576
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
2-[azepan-4-yl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 104979577
N-[1-(2-chlorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide;hydrochloride
CID 119912445
N'-acetyl-2-[azepan-4-yl(methyl)amino]acetohydrazide
CID 107173328

Frequently Asked Questions

What is the IUPAC name of 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide (CID 104979568) is 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccccc1Cl)C1CCCNCC1.
What is the InChIKey of 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is DMHDBIYXHMADHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-20(14-6-4-9-18-10-8-14)12-16(21)19-11-13-5-2-3-7-15(13)17/h2-3,5,7,14,18H,4,6,8-12H2,1H3,(H,19,21).
What are the key properties of 2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide?
2-[azepan-4-yl(methyl)amino]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 309.84 g/mol, XLogP of 2.03, 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-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 104979568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).