2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid

C15H18N2O3 — CID 114411789

IUPAC2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNC(=O)N1CC=CCC1
InChIInChI=1S/C15H18N2O3/c18-14(19)13-7-3-2-6-12(13)8-9-16-15(20)17-10-4-1-5-11-17/h1-4,6-7H,5,8-11H2,(H,16,20)(H,18,19)
InChIKeyBDUHRSOYRLMEIP-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid

2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid (PubChem CID 114411789) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid
PubChem CID114411789
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNC(=O)N1CC=CCC1
InChIInChI=1S/C15H18N2O3/c18-14(19)13-7-3-2-6-12(13)8-9-16-15(20)17-10-4-1-5-11-17/h1-4,6-7H,5,8-11H2,(H,16,20)(H,18,19)
InChIKeyBDUHRSOYRLMEIP-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114411579
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
2-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294978
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzoic acid
CID 107000422
N-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 131224020
3,6-dihydro-2H-pyridin-1-yl-(2-iodophenyl)methanone
CID 10881534
2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid
CID 116678028
N-[2-(2-fluorophenyl)ethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108900039
2-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64676697
2-(2-benzamidoethyl)benzamide
CID 173153264

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid (CID 114411789) is 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid is O=C(O)c1ccccc1CCNC(=O)N1CC=CCC1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid?
The InChIKey is BDUHRSOYRLMEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(19)13-7-3-2-6-12(13)8-9-16-15(20)17-10-4-1-5-11-17/h1-4,6-7H,5,8-11H2,(H,16,20)(H,18,19).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid?
2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 114411789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).