4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C22H21ClN4O3 — CID 135681603

IUPAC4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(CO)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H21ClN4O3/c1-12-7-13(11-28)8-17-20(12)27-21(26-17)19-16(5-6-24-22(19)30)25-10-18(29)14-3-2-4-15(23)9-14/h2-9,18,28-29H,10-11H2,1H3,(H,26,27)(H2,24,25,30)
InChIKeyHAFMZDWYFKXLON-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.52
Rot. Bonds6

About 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135681603) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135681603
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(CO)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H21ClN4O3/c1-12-7-13(11-28)8-17-20(12)27-21(26-17)19-16(5-6-24-22(19)30)25-10-18(29)14-3-2-4-15(23)9-14/h2-9,18,28-29H,10-11H2,1H3,(H,26,27)(H2,24,25,30)
InChIKeyHAFMZDWYFKXLON-UHFFFAOYSA-N
XLogP3.52
TPSA114.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
N'-amino-2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
CID 136655043
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681730
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681601
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681563
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(dimethylamino)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960717
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681766
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 161204717
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137229569
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681848
N-[1-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]acetamide
CID 135681879

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135681603) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(CO)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is HAFMZDWYFKXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12-7-13(11-28)8-17-20(12)27-21(26-17)19-16(5-6-24-22(19)30)25-10-18(29)14-3-2-4-15(23)9-14/h2-9,18,28-29H,10-11H2,1H3,(H,26,27)(H2,24,25,30).
What are the key properties of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 424.89 g/mol, XLogP of 3.52, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135681603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).