(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C19H27Cl2N3O3 — CID 119747867

IUPAC(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCNCC1.Cl
InChIInChI=1S/C19H26ClN3O3.ClH/c1-26-19(6-8-21-9-7-19)18(25)23-11-3-10-22(12-13-23)17(24)15-4-2-5-16(20)14-15;/h2,4-5,14,21H,3,6-13H2,1H3;1H
InChIKeyLGFHUGXQJKKGLZ-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.20
Rot. Bonds3

About (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 119747867) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID119747867
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Name(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCNCC1.Cl
InChIInChI=1S/C19H26ClN3O3.ClH/c1-26-19(6-8-21-9-7-19)18(25)23-11-3-10-22(12-13-23)17(24)15-4-2-5-16(20)14-15;/h2,4-5,14,21H,3,6-13H2,1H3;1H
InChIKeyLGFHUGXQJKKGLZ-UHFFFAOYSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119710592
(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119710373
(3,5-dimethoxyphenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119710205
(4-hydroxyphenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 119730652
(2,6-difluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119756702
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(2-chloro-4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119756490
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119747879
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 119747867) is (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride is COC1(C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCNCC1.Cl.
What is the InChIKey of (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is LGFHUGXQJKKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3.ClH/c1-26-19(6-8-21-9-7-19)18(25)23-11-3-10-22(12-13-23)17(24)15-4-2-5-16(20)14-15;/h2,4-5,14,21H,3,6-13H2,1H3;1H.
What are the key properties of (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 416.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119747867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).