methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate

C23H29N2O3+ — CID 135021740

IUPACmethyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate
SMILESCCCCN1C=[N+](Cc2ccc(OC)cc2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C23H29N2O3/c1-4-5-15-24-17-25(16-18-11-13-20(27-2)14-12-18)22(23(26)28-3)21(24)19-9-7-6-8-10-19/h6-14,17,21-22H,4-5,15-16H2,1-3H3/q+1
InChIKeyJVDMPOSZJIOOMM-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.63
Rot. Bonds8

About methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate

methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate (PubChem CID 135021740) has the molecular formula C23H29N2O3+ and a molecular weight of 381.50 g/mol. Its IUPAC name is methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate
PubChem CID135021740
Molecular FormulaC23H29N2O3+
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Namemethyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate
SMILESCCCCN1C=[N+](Cc2ccc(OC)cc2)C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C23H29N2O3/c1-4-5-15-24-17-25(16-18-11-13-20(27-2)14-12-18)22(23(26)28-3)21(24)19-9-7-6-8-10-19/h6-14,17,21-22H,4-5,15-16H2,1-3H3/q+1
InChIKeyJVDMPOSZJIOOMM-UHFFFAOYSA-N
XLogP3.63
TPSA41.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate 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

(4S)-1-ethyl-6-methyl-2-(p-anisylamino)-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693560
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
(S)-2-(4-Methoxy-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 10545196
1-Ethoxy-N-(4-methoxybenzyl)-N,N-dimethyl-1-oxo-2-hexadecanaminium chloride
CID 51059961
Methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 71489919
Ethyl 1-benzyl-2-fluoro-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101520615
ethyl (2R,3R)-1-benzhydryl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101477955
Ethyl (4-methoxybenzyl)-L-phenylalaninate hydrochloride
CID 15517988
Ethyl 2-(4-methoxyphenyl)-2-piperidin-1-ylacetate
CID 101509614
methyl 1-(cyclopropylmethyl)-2-[(4-methoxyphenyl)methyl-methylamino]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858871

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate?
The IUPAC name of methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate (CID 135021740) is methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate?
The canonical SMILES for methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate is CCCCN1C=[N+](Cc2ccc(OC)cc2)C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate?
The InChIKey is JVDMPOSZJIOOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O3/c1-4-5-15-24-17-25(16-18-11-13-20(27-2)14-12-18)22(23(26)28-3)21(24)19-9-7-6-8-10-19/h6-14,17,21-22H,4-5,15-16H2,1-3H3/q+1.
What are the key properties of methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate?
methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate is sourced from PubChem (CID 135021740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).