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

C20H30ClN3O3 — CID 119311328

IUPAC3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-17-8-5-16(6-9-17)7-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18;/h5-6,8-9,18,21H,2-4,7,10-15H2,1H3;1H
InChIKeyBVCLARRQCHBINF-UHFFFAOYSA-N
MW395.93 g/mol
LogP1.86
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119311328) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119311328
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCN3)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-17-8-5-16(6-9-17)7-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18;/h5-6,8-9,18,21H,2-4,7,10-15H2,1H3;1H
InChIKeyBVCLARRQCHBINF-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
3-(4-methoxyphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110803631
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
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-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
3-(4-methoxyphenyl)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 120929520
1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762598
1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 52511912
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119311328) is 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCCN(C(=O)C3CCCN3)CC2)cc1.Cl.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is BVCLARRQCHBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-26-17-8-5-16(6-9-17)7-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18;/h5-6,8-9,18,21H,2-4,7,10-15H2,1H3;1H.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119311328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).