2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C20H30ClN3O3 — CID 120786261

IUPAC2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-15-4-2-5-17(14-15)19(24)22-8-3-9-23(11-10-22)20(25)18(21)16-6-12-26-13-7-16;/h2,4-5,14,16,18H,3,6-13,21H2,1H3;1H
InChIKeyJRIAKHHJBULKPZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP1.85
Rot. Bonds3

About 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride

2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 120786261) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID120786261
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-15-4-2-5-17(14-15)19(24)22-8-3-9-23(11-10-22)20(25)18(21)16-6-12-26-13-7-16;/h2,4-5,14,16,18H,3,6-13,21H2,1H3;1H
InChIKeyJRIAKHHJBULKPZ-UHFFFAOYSA-N
XLogP1.85
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-cyclopentyl-1-[4-(3-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110354943
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
2-cyclopentyl-2-[4-(3-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46152855
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-[1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]benzamide
CID 46016050
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119710613
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 120786261) is 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is Cc1cccc(C(=O)N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl.
What is the InChIKey of 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is JRIAKHHJBULKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-15-4-2-5-17(14-15)19(24)22-8-3-9-23(11-10-22)20(25)18(21)16-6-12-26-13-7-16;/h2,4-5,14,16,18H,3,6-13,21H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120786261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).