4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid

C18H21N3O3 — CID 122008910

IUPAC4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCc1cnccc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-3-14-11-19-9-8-16(14)12(2)21-18(24)20-10-13-4-6-15(7-5-13)17(22)23/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyFPUUREFRXKUNRH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.90
Rot. Bonds6

About 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid

4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 122008910) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID122008910
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCc1cnccc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-3-14-11-19-9-8-16(14)12(2)21-18(24)20-10-13-4-6-15(7-5-13)17(22)23/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyFPUUREFRXKUNRH-UHFFFAOYSA-N
XLogP2.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]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-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 122016621
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea
CID 124842395
4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122017293
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 33252364

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid (CID 122008910) is 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid is CCc1cnccc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is FPUUREFRXKUNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-14-11-19-9-8-16(14)12(2)21-18(24)20-10-13-4-6-15(7-5-13)17(22)23/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122008910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).