3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

C21H23N5 — CID 78832057

IUPAC3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(-c2[nH]ncc2CNCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H23N5/c1-15-8-10-16(11-9-15)21-17(14-23-26-21)13-22-12-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-11,14,22H,4,7,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyZVHGAROVERJSRC-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.98
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 78832057) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID78832057
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCc1ccc(-c2[nH]ncc2CNCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H23N5/c1-15-8-10-16(11-9-15)21-17(14-23-26-21)13-22-12-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-11,14,22H,4,7,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyZVHGAROVERJSRC-UHFFFAOYSA-N
XLogP3.98
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529010
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528964
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-N'-(5-methyl-2-pyridinyl)propane-1,3-diamine
CID 131926386
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
N-[3-(1H-benzimidazol-2-yl)propyl]-3-methylbutan-1-amine
CID 83961836
3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529073
3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 66528950

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 78832057) is 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is Cc1ccc(-c2[nH]ncc2CNCCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is ZVHGAROVERJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-15-8-10-16(11-9-15)21-17(14-23-26-21)13-22-12-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,8-11,14,22H,4,7,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 345.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 78832057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).