(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid

C25H29N3O4 — CID 10646537

IUPAC(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-17(25(29)30)27-32-24(18-8-4-3-5-9-18)19-12-14-20(15-13-19)31-16-23-26-21-10-6-7-11-22(21)28(23)2/h6-7,10-15,18,24H,3-5,8-9,16H2,1-2H3,(H,29,30)/b27-17+
InChIKeyIUJPEULHUBJJEE-WPWMEQJKSA-N
MW435.52 g/mol
LogP5.25
Rot. Bonds8

About (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid (PubChem CID 10646537) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
PubChem CID10646537
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-17(25(29)30)27-32-24(18-8-4-3-5-9-18)19-12-14-20(15-13-19)31-16-23-26-21-10-6-7-11-22(21)28(23)2/h6-7,10-15,18,24H,3-5,8-9,16H2,1-2H3,(H,29,30)/b27-17+
InChIKeyIUJPEULHUBJJEE-WPWMEQJKSA-N
XLogP5.25
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]hydroxylamine
CID 10595008
cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol
CID 10641616
(2E)-2-[cyclohexyl-[4-(quinoxalin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10788213
(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10765188
3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide
CID 141073954
1-cyclopentyl-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79753927
2-(cyclohexylcarbamoylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 60542277
N,N-dicyclohexyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 16997064
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
N-benzyl-2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-cyclohexylacetamide
CID 16998804
(1R)-1-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 763733
N,2-dicyclohexyl-2-[5,6-difluoro-2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 42605591

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid (CID 10646537) is (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The InChIKey is IUJPEULHUBJJEE-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17(25(29)30)27-32-24(18-8-4-3-5-9-18)19-12-14-20(15-13-19)31-16-23-26-21-10-6-7-11-22(21)28(23)2/h6-7,10-15,18,24H,3-5,8-9,16H2,1-2H3,(H,29,30)/b27-17+.
What are the key properties of (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid has a molecular weight of 435.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10646537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).