3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid

C14H18N2O3 — CID 113464047

IUPAC3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1CC1CNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-5-12(9)8-16-14(19)15-7-10-3-2-4-11(6-10)13(17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBLGYKZDDBUZNHT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.84
Rot. Bonds5

About 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid

3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 113464047) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID113464047
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC1CC1CNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-5-12(9)8-16-14(19)15-7-10-3-2-4-11(6-10)13(17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBLGYKZDDBUZNHT-UHFFFAOYSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
CID 122033784
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid (CID 113464047) is 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid is CC1CC1CNC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is BLGYKZDDBUZNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-5-12(9)8-16-14(19)15-7-10-3-2-4-11(6-10)13(17)18/h2-4,6,9,12H,5,7-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid?
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 113464047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).