methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate

C18H25N3O2 — CID 58817975

IUPACmethyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate
SMILESCCCCn1c(-c2ccccc2)nc(C(=O)OC)c1CN(C)C
InChIInChI=1S/C18H25N3O2/c1-5-6-12-21-15(13-20(2)3)16(18(22)23-4)19-17(21)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyLXVWCSYDHWSWPD-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.20
Rot. Bonds7

About methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate

methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate (PubChem CID 58817975) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate
PubChem CID58817975
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namemethyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate
SMILESCCCCn1c(-c2ccccc2)nc(C(=O)OC)c1CN(C)C
InChIInChI=1S/C18H25N3O2/c1-5-6-12-21-15(13-20(2)3)16(18(22)23-4)19-17(21)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3
InChIKeyLXVWCSYDHWSWPD-UHFFFAOYSA-N
XLogP3.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-butyl-5-[fluoro(dimethoxy)methyl]-2-phenylimidazol-4-yl]-N,N-dimethylmethanamine
CID 67208854
(5-bromo-3-butyl-2-phenylimidazol-4-yl)methanol
CID 18437785
methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
CID 91254611
4-(3-butyl-2,5-diphenylimidazol-4-yl)butanamide
CID 141076541
methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438183
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438220
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 69326108
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
4-[[benzyl-[2-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzamide
CID 10196408
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 69325492
methyl 4-butyl-2-methylimidazo[1,2-a]benzimidazole-1-carboxylate
CID 2858506

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate?
The IUPAC name of methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate (CID 58817975) is methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate?
The canonical SMILES for methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate is CCCCn1c(-c2ccccc2)nc(C(=O)OC)c1CN(C)C.
What is the InChIKey of methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate?
The InChIKey is LXVWCSYDHWSWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-6-12-21-15(13-20(2)3)16(18(22)23-4)19-17(21)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate?
methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-5-[(dimethylamino)methyl]-2-phenylimidazole-4-carboxylate is sourced from PubChem (CID 58817975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).