(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride

C16H22Cl2N2O — CID 162320465

IUPAC(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H21ClN2O.ClH/c17-14-7-5-13(6-8-14)16(20)19-10-2-9-18(11-12-19)15-3-1-4-15;/h5-8,15H,1-4,9-12H2;1H
InChIKeyPKYMBHMJDNEGSS-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.46
Rot. Bonds2

About (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride

(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 162320465) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID162320465
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H21ClN2O.ClH/c17-14-7-5-13(6-8-14)16(20)19-10-2-9-18(11-12-19)15-3-1-4-15;/h5-8,15H,1-4,9-12H2;1H
InChIKeyPKYMBHMJDNEGSS-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
(4-chlorophenyl)-[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]methanone
CID 55583894
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
CID 58243374
[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 11304221
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
N-(4-chlorophenyl)-1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-3-carboxamide
CID 67057839
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride (CID 162320465) is (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Cl)cc1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is PKYMBHMJDNEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.ClH/c17-14-7-5-13(6-8-14)16(20)19-10-2-9-18(11-12-19)15-3-1-4-15;/h5-8,15H,1-4,9-12H2;1H.
What are the key properties of (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride?
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 329.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 162320465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).