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

C23H22ClN5O3 — CID 135553266

IUPAC2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H22ClN5O3/c1-12-8-14(22(31)25-2)10-17-20(12)29-21(28-17)19-16(6-7-26-23(19)32)27-11-18(30)13-4-3-5-15(24)9-13/h3-10,18,30H,11H2,1-2H3,(H,25,31)(H,28,29)(H2,26,27,32)
InChIKeyVNHSWSVUHFYHIZ-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.39
Rot. Bonds6

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

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide (PubChem CID 135553266) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide
PubChem CID135553266
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H22ClN5O3/c1-12-8-14(22(31)25-2)10-17-20(12)29-21(28-17)19-16(6-7-26-23(19)32)27-11-18(30)13-4-3-5-15(24)9-13/h3-10,18,30H,11H2,1-2H3,(H,25,31)(H,28,29)(H2,26,27,32)
InChIKeyVNHSWSVUHFYHIZ-UHFFFAOYSA-N
XLogP3.39
TPSA122.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide (CID 135553266) is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide is CNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide?
The InChIKey is VNHSWSVUHFYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-12-8-14(22(31)25-2)10-17-20(12)29-21(28-17)19-16(6-7-26-23(19)32)27-11-18(30)13-4-3-5-15(24)9-13/h3-10,18,30H,11H2,1-2H3,(H,25,31)(H,28,29)(H2,26,27,32).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide?
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.39, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,7-dimethyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135553266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).