1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine

C32H35N5 — CID 177154670

IUPAC1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine
SMILESC#Cc1cccc(C=C)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(C4(N)CCC4C)nc3)cc21
InChIInChI=1S/C32H35N5/c1-7-22-11-10-12-23(8-2)30(22)37-28-19-24(13-15-26(28)35-31(37)27(9-3)36(5)6)25-14-16-29(34-20-25)32(33)18-17-21(32)4/h1,8,10-16,19-21,27H,2,9,17-18,33H2,3-6H3
InChIKeyKNCADXGQVIIJOD-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.31
Rot. Bonds7

About 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine

1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine (PubChem CID 177154670) has the molecular formula C32H35N5 and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine
PubChem CID177154670
Molecular FormulaC32H35N5
Molecular Weight489.67 g/mol
Exact Mass489.29
IUPAC Name1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine
SMILESC#Cc1cccc(C=C)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(C4(N)CCC4C)nc3)cc21
InChIInChI=1S/C32H35N5/c1-7-22-11-10-12-23(8-2)30(22)37-28-19-24(13-15-26(28)35-31(37)27(9-3)36(5)6)25-14-16-29(34-20-25)32(33)18-17-21(32)4/h1,8,10-16,19-21,27H,2,9,17-18,33H2,3-6H3
InChIKeyKNCADXGQVIIJOD-UHFFFAOYSA-N
XLogP6.31
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine?
The IUPAC name of 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine (CID 177154670) is 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine.
What is the SMILES notation for 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine?
The canonical SMILES for 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine is C#Cc1cccc(C=C)c1-n1c(C(CC)N(C)C)nc2ccc(-c3ccc(C4(N)CCC4C)nc3)cc21.
What is the InChIKey of 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine?
The InChIKey is KNCADXGQVIIJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5/c1-7-22-11-10-12-23(8-2)30(22)37-28-19-24(13-15-26(28)35-31(37)27(9-3)36(5)6)25-14-16-29(34-20-25)32(33)18-17-21(32)4/h1,8,10-16,19-21,27H,2,9,17-18,33H2,3-6H3.
What are the key properties of 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine?
1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine has a molecular weight of 489.67 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[1-(dimethylamino)propyl]-3-(2-ethenyl-6-ethynylphenyl)benzimidazol-5-yl]-2-pyridinyl]-2-methylcyclobutan-1-amine is sourced from PubChem (CID 177154670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).