1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

C22H34ClN3O3 — CID 119762598

IUPAC1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCC(N)C3)CC2)cc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-28-20-9-6-17(7-10-20)8-11-21(26)24-12-3-13-25(15-14-24)22(27)18-4-2-5-19(23)16-18;/h6-7,9-10,18-19H,2-5,8,11-16,23H2,1H3;1H
InChIKeySOOAIUWBFYFUHX-UHFFFAOYSA-N
MW423.99 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 119762598) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID119762598
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Name1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCC(N)C3)CC2)cc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-28-20-9-6-17(7-10-20)8-11-21(26)24-12-3-13-25(15-14-24)22(27)18-4-2-5-19(23)16-18;/h6-7,9-10,18-19H,2-5,8,11-16,23H2,1H3;1H
InChIKeySOOAIUWBFYFUHX-UHFFFAOYSA-N
XLogP2.63
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;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

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 52511912
3-(4-methoxyphenyl)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120626309
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
N-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]cyclobutanecarboxamide
CID 110821946
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (CID 119762598) is 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCC(N)C3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is SOOAIUWBFYFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.ClH/c1-28-20-9-6-17(7-10-20)8-11-21(26)24-12-3-13-25(15-14-24)22(27)18-4-2-5-19(23)16-18;/h6-7,9-10,18-19H,2-5,8,11-16,23H2,1H3;1H.
What are the key properties of 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119762598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).