4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid

C14H20N2O3 — CID 61184226

IUPAC4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOYZJDHAPBBXKLY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds6

About 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid

4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid (PubChem CID 61184226) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
PubChem CID61184226
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOYZJDHAPBBXKLY-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
1,3-bis(3-methylbutyl)urea
CID 22563958
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid (CID 61184226) is 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid is CC(C)CCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid?
The InChIKey is OYZJDHAPBBXKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid?
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 61184226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).