4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid

C18H22N2O3S — CID 122020728

IUPAC4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1
InChIInChI=1S/C18H22N2O3S/c1-3-20(13(2)10-15-8-9-24-12-15)18(23)19-11-14-4-6-16(7-5-14)17(21)22/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGQXICWQEKXBWST-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.61
Rot. Bonds7

About 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid

4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020728) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122020728
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1
InChIInChI=1S/C18H22N2O3S/c1-3-20(13(2)10-15-8-9-24-12-15)18(23)19-11-14-4-6-16(7-5-14)17(21)22/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGQXICWQEKXBWST-UHFFFAOYSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
CID 122033177
2-[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122056280
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
CID 122021129
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
5-[methyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]furan-2-carboxylic acid
CID 154751955
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
5-[methyl-[(2S)-1-thiophen-3-ylpropan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 129414965
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid (CID 122020728) is 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid is CCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)Cc1ccsc1.
What is the InChIKey of 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is GQXICWQEKXBWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-20(13(2)10-15-8-9-24-12-15)18(23)19-11-14-4-6-16(7-5-14)17(21)22/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid?
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).