2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid

C40H44N4O6 — CID 157063347

IUPAC2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1
InChIInChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyABOUMVMVQXJFHL-UHFFFAOYSA-N
MW676.81 g/mol
LogP6.02
Rot. Bonds10

About 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid

2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 157063347) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
PubChem CID157063347
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1
InChIInChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyABOUMVMVQXJFHL-UHFFFAOYSA-N
XLogP6.02
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
CID 44565606
2-[4-[[6-[(2-Methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380412
2-[4-[[6-[2-(2,5-Dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380647
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603387
N-((1S,2R,3R,4R)-4-{(S)-1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-4-methyl-2-(2-phenoxy-ethoxy)-benzamide
CID 464357
4-[2-[2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44528322
2-[4-[[6-[2-(3-Methoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380416
4-[1-(3-Naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
CID 155561107
4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
CID 162646982
4-[(E)-3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-3-hydroxybenzoic acid
CID 25213966
2-(2-methoxy-4-phenylphenyl)-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 46946582
6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073750

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid (CID 157063347) is 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid is COc1cc(C(=O)O)ccc1CN1CCOCC1.Cc1cc(C(=O)Cc2ccccc2-c2nc3ccccc3[nH]2)ccc1CN1CCOCC1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
The InChIKey is ABOUMVMVQXJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C13H17NO4/c1-19-16-21(10-11-22(19)18-30-12-14-32-15-13-30)26(31)17-20-6-2-3-7-23(20)27-28-24-8-4-5-9-25(24)29-27;1-17-12-8-10(13(15)16)2-3-11(12)9-14-4-6-18-7-5-14/h2-11,16H,12-15,17-18H2,1H3,(H,28,29);2-3,8H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid?
2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 676.81 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)phenyl]-1-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]ethanone;3-methoxy-4-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 157063347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).