N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide

C23H22ClN5O3 — CID 135681594

IUPACN-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H22ClN5O3/c1-12-8-16(27-13(2)30)10-18-21(12)29-22(28-18)20-17(6-7-25-23(20)32)26-11-19(31)14-4-3-5-15(24)9-14/h3-10,19,31H,11H2,1-2H3,(H,27,30)(H,28,29)(H2,25,26,32)
InChIKeyGJYIWCHGKUFIPE-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.98
Rot. Bonds6

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

N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide (PubChem CID 135681594) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
PubChem CID135681594
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H22ClN5O3/c1-12-8-16(27-13(2)30)10-18-21(12)29-22(28-18)20-17(6-7-25-23(20)32)26-11-19(31)14-4-3-5-15(24)9-14/h3-10,19,31H,11H2,1-2H3,(H,27,30)(H,28,29)(H2,25,26,32)
InChIKeyGJYIWCHGKUFIPE-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
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
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
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-[[(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
3-(6-acetyl-4-methyl-1H-benzimidazol-2-yl)-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyridin-2-one
CID 135553292
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-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681848
tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 135553465
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide (CID 135681594) is N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide is CC(=O)Nc1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide?
The InChIKey is GJYIWCHGKUFIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-12-8-16(27-13(2)30)10-18-21(12)29-22(28-18)20-17(6-7-25-23(20)32)26-11-19(31)14-4-3-5-15(24)9-14/h3-10,19,31H,11H2,1-2H3,(H,27,30)(H,28,29)(H2,25,26,32).
What are the key properties of N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide?
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide has a molecular weight of 451.91 g/mol, XLogP of 3.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 135681594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).