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

C22H22ClN3O — CID 66528950

IUPAC3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCc3nc4ccccc4[nH]3)o2)cc1Cl
InChIInChI=1S/C22H22ClN3O/c1-15-8-9-16(13-18(15)23)21-11-10-17(27-21)14-24-12-4-7-22-25-19-5-2-3-6-20(19)26-22/h2-3,5-6,8-11,13,24H,4,7,12,14H2,1H3,(H,25,26)
InChIKeyKWBDOEGGAYDNSL-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.51
Rot. Bonds7

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

3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 66528950) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID66528950
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCc1ccc(-c2ccc(CNCCCc3nc4ccccc4[nH]3)o2)cc1Cl
InChIInChI=1S/C22H22ClN3O/c1-15-8-9-16(13-18(15)23)21-11-10-17(27-21)14-24-12-4-7-22-25-19-5-2-3-6-20(19)26-22/h2-3,5-6,8-11,13,24H,4,7,12,14H2,1H3,(H,25,26)
InChIKeyKWBDOEGGAYDNSL-UHFFFAOYSA-N
XLogP5.51
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine (CID 66528950) is 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine is Cc1ccc(-c2ccc(CNCCCc3nc4ccccc4[nH]3)o2)cc1Cl.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is KWBDOEGGAYDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-8-9-16(13-18(15)23)21-11-10-17(27-21)14-24-12-4-7-22-25-19-5-2-3-6-20(19)26-22/h2-3,5-6,8-11,13,24H,4,7,12,14H2,1H3,(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 379.89 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66528950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).