2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

C22H22ClN3O4 — CID 42817367

IUPAC2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)NCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1
InChIInChI=1S/C22H22ClN3O4/c23-16-4-1-3-14(9-16)10-21(27)24-12-20-25-18-11-15(22(28)29)6-7-19(18)26(20)13-17-5-2-8-30-17/h1,3-4,6-7,9,11,17H,2,5,8,10,12-13H2,(H,24,27)(H,28,29)
InChIKeyMZLCUZVZSFDIHI-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.43
Rot. Bonds7

About 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 42817367) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID42817367
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)NCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1
InChIInChI=1S/C22H22ClN3O4/c23-16-4-1-3-14(9-16)10-21(27)24-12-20-25-18-11-15(22(28)29)6-7-19(18)26(20)13-17-5-2-8-30-17/h1,3-4,6-7,9,11,17H,2,5,8,10,12-13H2,(H,24,27)(H,28,29)
InChIKeyMZLCUZVZSFDIHI-UHFFFAOYSA-N
XLogP3.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
CID 42817371
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167003246
N-[(3-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42891364
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
5-chloro-2-methyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310061
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678377
5-chloro-2-[(4-chlorophenoxy)methyl]-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310104
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 42817367) is 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(Cc1cccc(Cl)c1)NCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1.
What is the InChIKey of 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is MZLCUZVZSFDIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-16-4-1-3-14(9-16)10-21(27)24-12-20-25-18-11-15(22(28)29)6-7-19(18)26(20)13-17-5-2-8-30-17/h1,3-4,6-7,9,11,17H,2,5,8,10,12-13H2,(H,24,27)(H,28,29).
What are the key properties of 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 427.89 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).