1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride

C20H31ClN4O2 — CID 119543880

IUPAC1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride
SMILESCCCn1c(=O)n(CCC(=O)N2CCC(CNC)CC2)c2ccccc21.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-3-11-23-17-6-4-5-7-18(17)24(20(23)26)14-10-19(25)22-12-8-16(9-13-22)15-21-2;/h4-7,16,21H,3,8-15H2,1-2H3;1H
InChIKeySAEQWXJCPRJEPO-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.48
Rot. Bonds7

About 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride

1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride (PubChem CID 119543880) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride
PubChem CID119543880
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride
SMILESCCCn1c(=O)n(CCC(=O)N2CCC(CNC)CC2)c2ccccc21.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-3-11-23-17-6-4-5-7-18(17)24(20(23)26)14-10-19(25)22-12-8-16(9-13-22)15-21-2;/h4-7,16,21H,3,8-15H2,1-2H3;1H
InChIKeySAEQWXJCPRJEPO-UHFFFAOYSA-N
XLogP2.48
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119560953
1-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119410437
10-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119544334
4-hydroxy-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119251628
(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120979025
N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]cyclopropanecarbohydrazide
CID 27019386
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55950899
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119542780
10-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119539969
1-[3-(3-ethoxypiperidin-1-yl)-3-oxopropyl]-3-methylbenzimidazol-2-one
CID 56819857
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119542661

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride (CID 119543880) is 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride is CCCn1c(=O)n(CCC(=O)N2CCC(CNC)CC2)c2ccccc21.Cl.
What is the InChIKey of 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride?
The InChIKey is SAEQWXJCPRJEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.ClH/c1-3-11-23-17-6-4-5-7-18(17)24(20(23)26)14-10-19(25)22-12-8-16(9-13-22)15-21-2;/h4-7,16,21H,3,8-15H2,1-2H3;1H.
What are the key properties of 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride?
1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 119543880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).