4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid

C18H21N3O3 — CID 122016401

IUPAC4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
SMILESCc1cccnc1CCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-13-4-2-10-19-16(13)5-3-11-20-18(24)21-12-14-6-8-15(9-7-14)17(22)23/h2,4,6-10H,3,5,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyWJTFXMMVNNCEFY-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.52
Rot. Bonds7

About 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid

4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid (PubChem CID 122016401) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
PubChem CID122016401
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
SMILESCc1cccnc1CCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-13-4-2-10-19-16(13)5-3-11-20-18(24)21-12-14-6-8-15(9-7-14)17(22)23/h2,4,6-10H,3,5,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyWJTFXMMVNNCEFY-UHFFFAOYSA-N
XLogP2.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122009669
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
2-ethyl-2-[[(3-methyl-2-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 115431161
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid (CID 122016401) is 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid is Cc1cccnc1CCCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid?
The InChIKey is WJTFXMMVNNCEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-4-2-10-19-16(13)5-3-11-20-18(24)21-12-14-6-8-15(9-7-14)17(22)23/h2,4,6-10H,3,5,11-12H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid?
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).