[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

C15H19ClN2O — CID 95483027

IUPAC[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(N1CCCNCC1)C1(c2ccccc2Cl)CC1
InChIInChI=1S/C15H19ClN2O/c16-13-5-2-1-4-12(13)15(6-7-15)14(19)18-10-3-8-17-9-11-18/h1-2,4-5,17H,3,6-11H2
InChIKeyKUDMTPKDMITOTL-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.19
Rot. Bonds2

About [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 95483027) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
PubChem CID95483027
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(N1CCCNCC1)C1(c2ccccc2Cl)CC1
InChIInChI=1S/C15H19ClN2O/c16-13-5-2-1-4-12(13)15(6-7-15)14(19)18-10-3-8-17-9-11-18/h1-2,4-5,17H,3,6-11H2
InChIKeyKUDMTPKDMITOTL-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[2-(1-aminocyclopropyl)phenyl]cyclopropyl]-piperazin-1-ylmethanone
CID 115055897
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
[1-(4-aminophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 112558251
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
[1-[2-(1-aminocyclopropyl)phenyl]cyclopropyl]-(azepan-1-yl)methanone
CID 115055901
[1-(3-chlorophenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 119401673
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
azepan-1-yl-[1-(2-fluorophenyl)cyclopentyl]methanone
CID 110436863
[1-(2-methoxyphenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 30945052
[(3S)-3-aminopiperidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 124593906

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (CID 95483027) is [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is O=C(N1CCCNCC1)C1(c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is KUDMTPKDMITOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-13-5-2-1-4-12(13)15(6-7-15)14(19)18-10-3-8-17-9-11-18/h1-2,4-5,17H,3,6-11H2.
What are the key properties of [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
[1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 278.78 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95483027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).