4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid

C18H21N3O3 — CID 122021129

IUPAC4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)c1cccnc1
InChIInChI=1S/C18H21N3O3/c1-3-21(13(2)16-5-4-10-19-12-16)18(24)20-11-14-6-8-15(9-7-14)17(22)23/h4-10,12-13H,3,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUZQLIURLZNBVRN-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.07
Rot. Bonds6

About 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122021129) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122021129
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)c1cccnc1
InChIInChI=1S/C18H21N3O3/c1-3-21(13(2)16-5-4-10-19-12-16)18(24)20-11-14-6-8-15(9-7-14)17(22)23/h4-10,12-13H,3,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyUZQLIURLZNBVRN-UHFFFAOYSA-N
XLogP3.07
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
1-ethyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95770446
3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97099117
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
3-[2-(2,4-difluorophenyl)ethyl]-1-ethyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628763
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728
1-ethyl-1-[1-(3-methoxyphenyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78886119
2-[ethyl-[3-[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025461
1-methyl-3-[(6-propoxy-3-pyridinyl)methyl]-1-(1-pyridin-3-ylethyl)urea
CID 56783571

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid (CID 122021129) is 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid is CCN(C(=O)NCc1ccc(C(=O)O)cc1)C(C)c1cccnc1.
What is the InChIKey of 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is UZQLIURLZNBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-21(13(2)16-5-4-10-19-12-16)18(24)20-11-14-6-8-15(9-7-14)17(22)23/h4-10,12-13H,3,11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122021129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).