2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone

C18H24ClN3O2 — CID 91659714

IUPAC2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESNC1(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCC1
InChIInChI=1S/C18H24ClN3O2/c19-15-6-2-1-5-14(15)17(24)22-10-4-9-21(11-12-22)16(23)13-18(20)7-3-8-18/h1-2,5-6H,3-4,7-13,20H2
InChIKeyBFQHEUKFJXBBDV-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.29
Rot. Bonds3

About 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone

2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 91659714) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID91659714
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESNC1(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCC1
InChIInChI=1S/C18H24ClN3O2/c19-15-6-2-1-5-14(15)17(24)22-10-4-9-21(11-12-22)16(23)13-18(20)7-3-8-18/h1-2,5-6H,3-4,7-13,20H2
InChIKeyBFQHEUKFJXBBDV-UHFFFAOYSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminocyclobutyl)-1-(4-benzoyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 75495951
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46295282
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 78788737
2-(1-aminocyclobutyl)-1-(azepan-1-yl)ethanone
CID 79851408
2-(1-aminocyclobutyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 79843787
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 86888015
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 91659714) is 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone is NC1(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCC1.
What is the InChIKey of 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BFQHEUKFJXBBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c19-15-6-2-1-5-14(15)17(24)22-10-4-9-21(11-12-22)16(23)13-18(20)7-3-8-18/h1-2,5-6H,3-4,7-13,20H2.
What are the key properties of 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.86 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91659714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).