2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide

C24H25ClN6O2 — CID 135553243

IUPAC2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\N)c1cc(C)c2nc(-c3c(NC(CO)Cc4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H25ClN6O2/c1-13-8-15(22(26)27-2)11-19-21(13)31-23(30-19)20-18(6-7-28-24(20)33)29-17(12-32)10-14-4-3-5-16(25)9-14/h3-9,11,17,32H,10,12H2,1-2H3,(H2,26,27)(H,30,31)(H2,28,29,33)
InChIKeyITBQRJLMIYQCJD-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.23
Rot. Bonds7

About 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide

2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide (PubChem CID 135553243) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
PubChem CID135553243
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\N)c1cc(C)c2nc(-c3c(NC(CO)Cc4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H25ClN6O2/c1-13-8-15(22(26)27-2)11-19-21(13)31-23(30-19)20-18(6-7-28-24(20)33)29-17(12-32)10-14-4-3-5-16(25)9-14/h3-9,11,17,32H,10,12H2,1-2H3,(H2,26,27)(H,30,31)(H2,28,29,33)
InChIKeyITBQRJLMIYQCJD-UHFFFAOYSA-N
XLogP3.23
TPSA132.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide (CID 135553243) is 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide is C/N=C(\N)c1cc(C)c2nc(-c3c(NC(CO)Cc4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is ITBQRJLMIYQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-13-8-15(22(26)27-2)11-19-21(13)31-23(30-19)20-18(6-7-28-24(20)33)29-17(12-32)10-14-4-3-5-16(25)9-14/h3-9,11,17,32H,10,12H2,1-2H3,(H2,26,27)(H,30,31)(H2,28,29,33).
What are the key properties of 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 464.96 g/mol, XLogP of 3.23, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).