1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

C23H30ClN3O3 — CID 119762590

IUPAC1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)Cc3ccc(N)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-29-21-10-5-18(6-11-21)7-12-22(27)25-13-2-14-26(16-15-25)23(28)17-19-3-8-20(24)9-4-19;/h3-6,8-11H,2,7,12-17,24H2,1H3;1H
InChIKeyXXIRJHHZZARIDV-UHFFFAOYSA-N
MW431.96 g/mol
LogP2.94
Rot. Bonds6

About 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride

1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 119762590) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID119762590
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)Cc3ccc(N)cc3)CC2)cc1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-29-21-10-5-18(6-11-21)7-12-22(27)25-13-2-14-26(16-15-25)23(28)17-19-3-8-20(24)9-4-19;/h3-6,8-11H,2,7,12-17,24H2,1H3;1H
InChIKeyXXIRJHHZZARIDV-UHFFFAOYSA-N
XLogP2.94
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762608
1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762598

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride (CID 119762590) is 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCCN(C(=O)Cc3ccc(N)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is XXIRJHHZZARIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-29-21-10-5-18(6-11-21)7-12-22(27)25-13-2-14-26(16-15-25)23(28)17-19-3-8-20(24)9-4-19;/h3-6,8-11H,2,7,12-17,24H2,1H3;1H.
What are the key properties of 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride?
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119762590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).