1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone

C18H25ClN2O — CID 119792739

IUPAC1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O/c19-16-9-7-15(8-10-16)17-4-2-1-3-11-21(17)18(22)13-20-12-14-5-6-14/h7-10,14,17,20H,1-6,11-13H2
InChIKeyNWOUMZPXDILJFD-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone

1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone (PubChem CID 119792739) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
PubChem CID119792739
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
SMILESO=C(CNCC1CC1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O/c19-16-9-7-15(8-10-16)17-4-2-1-3-11-21(17)18(22)13-20-12-14-5-6-14/h7-10,14,17,20H,1-6,11-13H2
InChIKeyNWOUMZPXDILJFD-UHFFFAOYSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone with MolForge

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Related Compounds

2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119721619
1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119792751
methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50947815
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
2-(cyclopropylmethylamino)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;hydrochloride
CID 119770979
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone (CID 119792739) is 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone is O=C(CNCC1CC1)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone?
The InChIKey is NWOUMZPXDILJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-16-9-7-15(8-10-16)17-4-2-1-3-11-21(17)18(22)13-20-12-14-5-6-14/h7-10,14,17,20H,1-6,11-13H2.
What are the key properties of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone?
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone has a molecular weight of 320.86 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone is sourced from PubChem (CID 119792739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).