3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride

C21H28Cl2N4O — CID 119889914

IUPAC3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCCCc1nc2ccccc2n1C)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N4O.2ClH/c1-15(20(22)16-9-4-3-5-10-16)21(26)23-14-8-13-19-24-17-11-6-7-12-18(17)25(19)2;;/h3-7,9-12,15,20H,8,13-14,22H2,1-2H3,(H,23,26);2*1H
InChIKeyFNKLHPOLZNBQRZ-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.80
Rot. Bonds7

About 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride

3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119889914) has the molecular formula C21H28Cl2N4O and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119889914
Molecular FormulaC21H28Cl2N4O
Molecular Weight423.39 g/mol
Exact Mass422.16
IUPAC Name3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCCCc1nc2ccccc2n1C)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N4O.2ClH/c1-15(20(22)16-9-4-3-5-10-16)21(26)23-14-8-13-19-24-17-11-6-7-12-18(17)25(19)2;;/h3-7,9-12,15,20H,8,13-14,22H2,1-2H3,(H,23,26);2*1H
InChIKeyFNKLHPOLZNBQRZ-UHFFFAOYSA-N
XLogP3.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 119866298
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CID 95630274
2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
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N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
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2-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
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4-methyl-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-2-pyrrol-1-ylpentanamide
CID 121239237
3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
CID 119872048
N-cyclopentyl-2-[3-(1-methylbenzimidazol-2-yl)propylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride (CID 119889914) is 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride is CC(C(=O)NCCCc1nc2ccccc2n1C)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is FNKLHPOLZNBQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.2ClH/c1-15(20(22)16-9-4-3-5-10-16)21(26)23-14-8-13-19-24-17-11-6-7-12-18(17)25(19)2;;/h3-7,9-12,15,20H,8,13-14,22H2,1-2H3,(H,23,26);2*1H.
What are the key properties of 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride?
3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 423.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119889914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).