3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid

C15H20N2O3 — CID 61185595

IUPAC3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
SMILESC=C(C)CN(CC)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-17(10-11(2)3)15(20)16-9-12-6-5-7-13(8-12)14(18)19/h5-8H,2,4,9-10H2,1,3H3,(H,16,20)(H,18,19)
InChIKeyIBEILCPTYCENCT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.49
Rot. Bonds6

About 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid

3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61185595) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61185595
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
SMILESC=C(C)CN(CC)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-17(10-11(2)3)15(20)16-9-12-6-5-7-13(8-12)14(18)19/h5-8H,2,4,9-10H2,1,3H3,(H,16,20)(H,18,19)
InChIKeyIBEILCPTYCENCT-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
CID 103103578
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61442889
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
4-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184350

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid (CID 61185595) is 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid is C=C(C)CN(CC)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is IBEILCPTYCENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-17(10-11(2)3)15(20)16-9-12-6-5-7-13(8-12)14(18)19/h5-8H,2,4,9-10H2,1,3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61185595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).