[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

C15H19ClN2O — CID 119415861

IUPAC[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(C1CC1c1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C15H19ClN2O/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18/h1,3-4,9,13-14,17H,2,5-8,10H2
InChIKeyGWWCWKKCDMKJAE-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.27
Rot. Bonds2

About [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone

[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119415861) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
PubChem CID119415861
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(C1CC1c1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C15H19ClN2O/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18/h1,3-4,9,13-14,17H,2,5-8,10H2
InChIKeyGWWCWKKCDMKJAE-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
(4-aminopiperidin-1-yl)-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119374366
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98767571
[4-(aminomethyl)piperidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119423325
[2-(3-chlorophenyl)cyclopropyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489930
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]methanone
CID 125146800
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 146147630
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577
[(1R,2R)-2-(2-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 124695333

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone (CID 119415861) is [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is O=C(C1CC1c1cccc(Cl)c1)N1CCCNCC1.
What is the InChIKey of [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is GWWCWKKCDMKJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18/h1,3-4,9,13-14,17H,2,5-8,10H2.
What are the key properties of [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone?
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 278.78 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119415861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).