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

C22H20ClN5O3 — CID 135681577

IUPAC2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20ClN5O3/c1-11-7-13(20(24)30)9-16-19(11)28-21(27-16)18-15(5-6-25-22(18)31)26-10-17(29)12-3-2-4-14(23)8-12/h2-9,17,29H,10H2,1H3,(H2,24,30)(H,27,28)(H2,25,26,31)
InChIKeyRWTQXCQZLXMHMX-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.12
Rot. Bonds6

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

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 135681577) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide
PubChem CID135681577
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20ClN5O3/c1-11-7-13(20(24)30)9-16-19(11)28-21(27-16)18-15(5-6-25-22(18)31)26-10-17(29)12-3-2-4-14(23)8-12/h2-9,17,29H,10H2,1H3,(H2,24,30)(H,27,28)(H2,25,26,31)
InChIKeyRWTQXCQZLXMHMX-UHFFFAOYSA-N
XLogP3.12
TPSA136.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.12
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]-7-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide (CID 135681577) is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide is Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is RWTQXCQZLXMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-11-7-13(20(24)30)9-16-19(11)28-21(27-16)18-15(5-6-25-22(18)31)26-10-17(29)12-3-2-4-14(23)8-12/h2-9,17,29H,10H2,1H3,(H2,24,30)(H,27,28)(H2,25,26,31).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide?
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.12, 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]-7-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135681577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).