4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide

C21H29ClN4O2 — CID 58243374

IUPAC4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CN(C(=O)N2CCCN(C3CCC3)CC2)C1
InChIInChI=1S/C21H29ClN4O2/c1-23(20(27)16-6-8-17(22)9-7-16)19-14-26(15-19)21(28)25-11-3-10-24(12-13-25)18-4-2-5-18/h6-9,18-19H,2-5,10-15H2,1H3
InChIKeyKRUAIAIBPRNIKX-UHFFFAOYSA-N
MW404.94 g/mol
LogP2.78
Rot. Bonds3

About 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide

4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide (PubChem CID 58243374) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
PubChem CID58243374
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CN(C(=O)N2CCCN(C3CCC3)CC2)C1
InChIInChI=1S/C21H29ClN4O2/c1-23(20(27)16-6-8-17(22)9-7-16)19-14-26(15-19)21(28)25-11-3-10-24(12-13-25)18-4-2-5-18/h6-9,18-19H,2-5,10-15H2,1H3
InChIKeyKRUAIAIBPRNIKX-UHFFFAOYSA-N
XLogP2.78
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
N-(4-chlorophenyl)-1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-3-carboxamide
CID 67057839
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone
CID 143888787
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 58243416
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(4-methylphenoxy)azetidin-1-yl]methanone;ethane
CID 143888790
1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-3-carboxamide
CID 67057849
4-amino-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-methylbenzamide
CID 12883727
4-[[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxymethyl]benzamide
CID 123148142
N-(4-aminocyclohexyl)-4-chloro-N-methylbenzamide
CID 79121715
(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
CID 98878065

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide (CID 58243374) is 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)C1CN(C(=O)N2CCCN(C3CCC3)CC2)C1.
What is the InChIKey of 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide?
The InChIKey is KRUAIAIBPRNIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-23(20(27)16-6-8-17(22)9-7-16)19-14-26(15-19)21(28)25-11-3-10-24(12-13-25)18-4-2-5-18/h6-9,18-19H,2-5,10-15H2,1H3.
What are the key properties of 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide?
4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide has a molecular weight of 404.94 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 58243374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).