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

C27H30ClN5O3 — CID 135553418

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

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135553418) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135553418
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: CCC1CN(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CCO1
• InChI: InChI=1S/C27H30ClN5O3/c1-3-20-15-33(9-10-36-20)19-11-16(2)25-22(13-19)31-26(32-25)24-21(7-8-29-27(24)35)30-14-23(34)17-5-4-6-18(28)12-17/h4-8,11-13,20,23,34H,3,9-10,14-15H2,1-2H3,(H,31,32)(H2,29,30,35)
• InChIKey: QMCDJYAEAMHMRF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 106.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135553418) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-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-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is CCC1CN(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CCO1.

What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is QMCDJYAEAMHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-3-20-15-33(9-10-36-20)19-11-16(2)25-22(13-19)31-26(32-25)24-21(7-8-29-27(24)35)30-14-23(34)17-5-4-6-18(28)12-17/h4-8,11-13,20,23,34H,3,9-10,14-15H2,1-2H3,(H,31,32)(H2,29,30,35).

What are the key properties of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 508.02 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135553418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).