1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone

C18H25ClN2O — CID 119792751

IUPAC1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O/c19-15-9-7-14(8-10-15)17-6-2-1-3-12-21(17)18(22)13-16-5-4-11-20-16/h7-10,16-17,20H,1-6,11-13H2
InChIKeyUACLRASLZJEZSF-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.93
Rot. Bonds3

About 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone

1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 119792751) 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-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID119792751
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O/c19-15-9-7-14(8-10-15)17-6-2-1-3-12-21(17)18(22)13-16-5-4-11-20-16/h7-10,16-17,20H,1-6,11-13H2
InChIKeyUACLRASLZJEZSF-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-chlorophenyl)thiomorpholin-4-yl]-2-pyrrolidin-2-ylethanone
CID 119793282
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
2-pyrrolidin-2-yl-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 119874123
1-(2-cyclopentylpyrrolidin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119744515
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119721619
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120622148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone (CID 119792751) is 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is UACLRASLZJEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-15-9-7-14(8-10-15)17-6-2-1-3-12-21(17)18(22)13-16-5-4-11-20-16/h7-10,16-17,20H,1-6,11-13H2.
What are the key properties of 1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone?
1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 320.86 g/mol, XLogP of 3.93, 3 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-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119792751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).