(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C15H21ClN2O — CID 90085028

IUPAC(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(2)17-8-3-9-18(11-10-17)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFIRJDUVQYUUHFA-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.90
Rot. Bonds2

About (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 90085028) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID90085028
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(2)17-8-3-9-18(11-10-17)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFIRJDUVQYUUHFA-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012457
N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 78897620
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
CID 129043187
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 90085028) is (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is FIRJDUVQYUUHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12(2)17-8-3-9-18(11-10-17)15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 280.80 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 90085028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).