5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid

C21H27N3O4 — CID 176581566

IUPAC5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)O)c(NCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H27N3O4/c1-5-14-7-6-8-15(11-14)16-12-17(18(19(25)26)24-13-16)22-9-10-23-20(27)28-21(2,3)4/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyFMHWLSSWIZABEL-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.95
Rot. Bonds7

About 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid

5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid (PubChem CID 176581566) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
PubChem CID176581566
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)O)c(NCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C21H27N3O4/c1-5-14-7-6-8-15(11-14)16-12-17(18(19(25)26)24-13-16)22-9-10-23-20(27)28-21(2,3)4/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyFMHWLSSWIZABEL-UHFFFAOYSA-N
XLogP3.95
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic 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

3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
acetaldehyde;ethane;5-(3-ethylphenyl)-3-(methylamino)pyridine-2-carboxylic acid
CID 176575953
2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 176577507
methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 177119180
methyl 5-(3-ethylphenyl)-3-(propan-2-ylamino)pyridine-2-carboxylate
CID 177118718
tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 176577408
tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176581675
N-[5-(3-ethylphenyl)-2-methyl-3-pyridinyl]acetamide
CID 176577162
ethane;methyl 5-(3-ethylphenyl)-3-methylpyridine-2-carboxylate;molecular hydrogen
CID 176579358
5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
CID 176581913
1-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]ethanone
CID 176581839

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid (CID 176581566) is 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid is CCc1cccc(-c2cnc(C(=O)O)c(NCCNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is FMHWLSSWIZABEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-14-7-6-8-15(11-14)16-12-17(18(19(25)26)24-13-16)22-9-10-23-20(27)28-21(2,3)4/h6-8,11-13,22H,5,9-10H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid?
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176581566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).