1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride

C23H29ClN4O — CID 119434460

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1nc2ccccc2n1-c1ccccc1.Cl
InChIInChI=1S/C23H28N4O.ClH/c1-17(24)20-12-7-8-16-26(20)23(28)15-14-22-25-19-11-5-6-13-21(19)27(22)18-9-3-2-4-10-18;/h2-6,9-11,13,17,20H,7-8,12,14-16,24H2,1H3;1H
InChIKeyPYROJGOQBWVYTA-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride (PubChem CID 119434460) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
PubChem CID119434460
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1nc2ccccc2n1-c1ccccc1.Cl
InChIInChI=1S/C23H28N4O.ClH/c1-17(24)20-12-7-8-16-26(20)23(28)15-14-22-25-19-11-5-6-13-21(19)27(22)18-9-3-2-4-10-18;/h2-6,9-11,13,17,20H,7-8,12,14-16,24H2,1H3;1H
InChIKeyPYROJGOQBWVYTA-UHFFFAOYSA-N
XLogP4.11
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
1-[(2R)-2-ethylpiperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 52894444
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119434870
6-methyl-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114448
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
CID 119436252
N-(3-aminobutyl)-3-(1-phenylbenzimidazol-2-yl)propanamide;hydrochloride
CID 119494794
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride (CID 119434460) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCc1nc2ccccc2n1-c1ccccc1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
The InChIKey is PYROJGOQBWVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.ClH/c1-17(24)20-12-7-8-16-26(20)23(28)15-14-22-25-19-11-5-6-13-21(19)27(22)18-9-3-2-4-10-18;/h2-6,9-11,13,17,20H,7-8,12,14-16,24H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride has a molecular weight of 412.97 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119434460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).