3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid

C15H18N4O3 — CID 136558257

IUPAC3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1nccn1C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O3/c1-18-7-6-16-13(18)10-19(2)15(22)17-9-11-4-3-5-12(8-11)14(20)21/h3-8H,9-10H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyDWMPMUHPOVPTNR-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.46
Rot. Bonds5

About 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid

3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 136558257) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
PubChem CID136558257
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1nccn1C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N4O3/c1-18-7-6-16-13(18)10-19(2)15(22)17-9-11-4-3-5-12(8-11)14(20)21/h3-8H,9-10H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyDWMPMUHPOVPTNR-UHFFFAOYSA-N
XLogP1.46
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61422425
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-iodo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 47116905
2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380375
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
CID 55136863
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
3-(1-benzylpiperidin-3-yl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 75515784
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
CID 122034998
N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 87008104

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid (CID 136558257) is 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid is CN(Cc1nccn1C)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is DWMPMUHPOVPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-18-7-6-16-13(18)10-19(2)15(22)17-9-11-4-3-5-12(8-11)14(20)21/h3-8H,9-10H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136558257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).