1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride

C22H27ClN4O — CID 119538394

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2nc3ccccc3n2-c2ccccc2)C1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-23-15-17-13-14-25(16-17)22(27)12-11-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18;/h2-10,17,23H,11-16H2,1H3;1H
InChIKeyBNXTUJBUEPNSSO-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride (PubChem CID 119538394) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
PubChem CID119538394
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2nc3ccccc3n2-c2ccccc2)C1.Cl
InChIInChI=1S/C22H26N4O.ClH/c1-23-15-17-13-14-25(16-17)22(27)12-11-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18;/h2-10,17,23H,11-16H2,1H3;1H
InChIKeyBNXTUJBUEPNSSO-UHFFFAOYSA-N
XLogP3.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119540436
1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 119414087
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114448
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119541842
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119434460
10-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119539969
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride (CID 119538394) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCc2nc3ccccc3n2-c2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The InChIKey is BNXTUJBUEPNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.ClH/c1-23-15-17-13-14-25(16-17)22(27)12-11-21-24-19-9-5-6-10-20(19)26(21)18-7-3-2-4-8-18;/h2-10,17,23H,11-16H2,1H3;1H.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119538394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).