4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid

C16H22N2O3 — CID 122020805

IUPAC4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(CCC1CC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-2-18(10-9-12-3-4-12)16(21)17-11-13-5-7-14(8-6-13)15(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyFTYDYCMICVZRKK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds7

About 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020805) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122020805
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(CCC1CC1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-2-18(10-9-12-3-4-12)16(21)17-11-13-5-7-14(8-6-13)15(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyFTYDYCMICVZRKK-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020849
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020422
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110910290
4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
CID 122020291
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61442889
1-ethyl-1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110895646

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid (CID 122020805) is 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid is CCN(CCC1CC1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is FTYDYCMICVZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-18(10-9-12-3-4-12)16(21)17-11-13-5-7-14(8-6-13)15(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).