1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C20H32ClN3O3 — CID 119762608

About 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119762608) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
• PubChem CID: 119762608
• Molecular Formula: C20H32ClN3O3
• Molecular Weight: 397.95 g/mol
• Exact Mass: 397.21
• IUPAC Name: 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
• SMILES: CNCC(C)C(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1.Cl
• InChI: InChI=1S/C20H31N3O3.ClH/c1-16(15-21-2)20(25)23-12-4-11-22(13-14-23)19(24)10-7-17-5-8-18(26-3)9-6-17;/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3;1H
• InChIKey: UFAKCTNRNNEITI-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.95
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?

The IUPAC name of 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119762608) is 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

What is the SMILES notation for 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?

The canonical SMILES for 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1.Cl.

What is the InChIKey of 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?

The InChIKey is UFAKCTNRNNEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-16(15-21-2)20(25)23-12-4-11-22(13-14-23)19(24)10-7-17-5-8-18(26-3)9-6-17;/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3;1H.

What are the key properties of 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?

1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119762608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).