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

C16H22N2O — CID 119417577

IUPAC1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
SMILESCc1ccccc1C1CC1C(=O)N1CCCNCC1
InChIInChI=1S/C16H22N2O/c1-12-5-2-3-6-13(12)14-11-15(14)16(19)18-9-4-7-17-8-10-18/h2-3,5-6,14-15,17H,4,7-11H2,1H3
InChIKeyYXYOXYATYKPGJN-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.92
Rot. Bonds2

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

1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone (PubChem CID 119417577) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
PubChem CID119417577
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
SMILESCc1ccccc1C1CC1C(=O)N1CCCNCC1
InChIInChI=1S/C16H22N2O/c1-12-5-2-3-6-13(12)14-11-15(14)16(19)18-9-4-7-17-8-10-18/h2-3,5-6,14-15,17H,4,7-11H2,1H3
InChIKeyYXYOXYATYKPGJN-UHFFFAOYSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R)-2-(2-methylphenyl)cyclopropyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124697762
[(1R,2R)-2-(2-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 124695333
[(3R)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 100857908
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 119137675
piperazin-1-yl-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698455
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554
[2-(2-methylphenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 71930075
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
(2,3-dimethylpiperazin-1-yl)-[2-(2-methylphenyl)cyclopropyl]methanone
CID 120572372
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone (CID 119417577) is 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone is Cc1ccccc1C1CC1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone?
The InChIKey is YXYOXYATYKPGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-5-2-3-6-13(12)14-11-15(14)16(19)18-9-4-7-17-8-10-18/h2-3,5-6,14-15,17H,4,7-11H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone?
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone has a molecular weight of 258.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 119417577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).