4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid

C19H22N2O3 — CID 122017519

IUPAC4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCc1ccc(C(C)NC(=O)NCc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C19H22N2O3/c1-12-4-7-17(10-13(12)2)14(3)21-19(24)20-11-15-5-8-16(9-6-15)18(22)23/h4-10,14H,11H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyHFIMJDVCHVWGDS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.56
Rot. Bonds5

About 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid

4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 122017519) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID122017519
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCc1ccc(C(C)NC(=O)NCc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C19H22N2O3/c1-12-4-7-17(10-13(12)2)14(3)21-19(24)20-11-15-5-8-16(9-6-15)18(22)23/h4-10,14H,11H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyHFIMJDVCHVWGDS-UHFFFAOYSA-N
XLogP3.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122017293
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
5-[[(1R)-1-(3,4-dimethylphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466583
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
N-methyl-4-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoylamino]methyl]benzamide
CID 42891543
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277
4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid (CID 122017519) is 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid is Cc1ccc(C(C)NC(=O)NCc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is HFIMJDVCHVWGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-4-7-17(10-13(12)2)14(3)21-19(24)20-11-15-5-8-16(9-6-15)18(22)23/h4-10,14H,11H2,1-3H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).