4-[(benzylcarbamoylamino)methyl]benzoic acid

C16H16N2O3 — CID 61180965

IUPAC4-[(benzylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccccc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,17,18,21)
InChIKeyADAHGOKYLDCTIZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.38
Rot. Bonds5

About 4-[(benzylcarbamoylamino)methyl]benzoic acid

4-[(benzylcarbamoylamino)methyl]benzoic acid (PubChem CID 61180965) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(benzylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(benzylcarbamoylamino)methyl]benzoic acid
PubChem CID61180965
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-[(benzylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccccc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,17,18,21)
InChIKeyADAHGOKYLDCTIZ-UHFFFAOYSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(benzamidomethyl)benzoic acid
CID 10879683
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
CID 122002941

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(benzylcarbamoylamino)methyl]benzoic acid (CID 61180965) is 4-[(benzylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(benzylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(benzylcarbamoylamino)methyl]benzoic acid is O=C(NCc1ccccc1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(benzylcarbamoylamino)methyl]benzoic acid?
The InChIKey is ADAHGOKYLDCTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(20)14-8-6-13(7-9-14)11-18-16(21)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(benzylcarbamoylamino)methyl]benzoic acid?
4-[(benzylcarbamoylamino)methyl]benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 61180965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).