[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride

C19H27Cl2N3O2 — CID 119302744

IUPAC[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.NC1(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)CCCCC1
InChIInChI=1S/C19H26ClN3O2.ClH/c20-16-7-5-15(6-8-16)17(24)22-11-4-12-23(14-13-22)18(25)19(21)9-2-1-3-10-19;/h5-8H,1-4,9-14,21H2;1H
InChIKeyRRAIRTOUDFIXDS-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.10
Rot. Bonds2

About [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride

[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride (PubChem CID 119302744) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
PubChem CID119302744
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC Name[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.NC1(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)CCCCC1
InChIInChI=1S/C19H26ClN3O2.ClH/c20-16-7-5-15(6-8-16)17(24)22-11-4-12-23(14-13-22)18(25)19(21)9-2-1-3-10-19;/h5-8H,1-4,9-14,21H2;1H
InChIKeyRRAIRTOUDFIXDS-UHFFFAOYSA-N
XLogP3.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 119309536
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822
(1-aminocyclohexyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119831345
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone;hydrochloride
CID 119278586
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
(1-aminocyclopentyl)-(azepan-1-yl)methanone
CID 60867017
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-chlorospiro[7,8-dihydro-6H-imidazo[1,2-a]pyridine-5,1'-cyclodecane]-2-yl)phenyl]methanone
CID 139452161
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride (CID 119302744) is [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride is Cl.NC1(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)CCCCC1.
What is the InChIKey of [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
The InChIKey is RRAIRTOUDFIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2.ClH/c20-16-7-5-15(6-8-16)17(24)22-11-4-12-23(14-13-22)18(25)19(21)9-2-1-3-10-19;/h5-8H,1-4,9-14,21H2;1H.
What are the key properties of [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride?
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119302744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).