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

C14H19ClN2O — CID 82247007

IUPAC(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1(C)CNCCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-14(2)10-16-8-3-9-17(14)13(18)11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3
InChIKeyGKAOOLNNCPSQCD-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.55
Rot. Bonds1

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

(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone (PubChem CID 82247007) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone
PubChem CID82247007
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone
SMILESCC1(C)CNCCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-14(2)10-16-8-3-9-17(14)13(18)11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3
InChIKeyGKAOOLNNCPSQCD-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
CID 82246402
(2,2-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 65462539
(2,2-dimethylpiperazin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 65461530
(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
CID 82242304
(2,4-dichlorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461126
(5-chloro-2-methylphenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 82883411
(5-chloro-2-pyridinyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461122
(2,2-dimethylpiperazin-1-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 65460537
2,3-dihydro-1,4-benzodioxin-6-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462739
1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane
CID 82245127
1,3-dihydro-2-benzofuran-5-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 65463334
(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462115

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone (CID 82247007) is (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone is CC1(C)CNCCCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone?
The InChIKey is GKAOOLNNCPSQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-14(2)10-16-8-3-9-17(14)13(18)11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone?
(4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone has a molecular weight of 266.77 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2,2-dimethyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82247007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).