ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate

C19H21N3O2 — CID 3393240

IUPACethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate
SMILESCCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C19H21N3O2/c1-3-5-11-21-18-15(13-20)12-16(19(23)24-4-2)17(22-18)14-9-7-6-8-10-14/h6-10,12H,3-5,11H2,1-2H3,(H,21,22)
InChIKeySPSQLXDQAPAEAE-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate

ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate (PubChem CID 3393240) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate
PubChem CID3393240
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nameethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate
SMILESCCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C19H21N3O2/c1-3-5-11-21-18-15(13-20)12-16(19(23)24-4-2)17(22-18)14-9-7-6-8-10-14/h6-10,12H,3-5,11H2,1-2H3,(H,21,22)
InChIKeySPSQLXDQAPAEAE-UHFFFAOYSA-N
XLogP4.01
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-5,6,7,8-tetrahydro-3-quinolinecarboxylate
CID 3808295
Ethyl 6-amino-5-cyano-2-methylpyridine-3-carboxylate
CID 663948
Ethyl 7,7-dimethyl-2-(prop-2-enylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
CID 1893984
Methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
CID 1471725
2-[3-(2-Methyl-allyl)-thioureido]-5,6,7,8-tetrahydro-quinoline-3-carboxylic acid ethyl ester
CID 3751938
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 6-[4-({[(benzylsulfonyl)amino]carbonyl}amino)piperidin-1-yl]-5-cyano-2-methylnicotinate
CID 15982392
Ethyl 5-cyano-6-[4-({[1-(3-isopropenylphenyl)-1-methylethyl]amino}carbonyl)-piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 24750874
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297
Ethyl 5-cyano-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752128
Ethyl 5-cyano-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752130
Ethyl 5-cyano-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoro-methyl)nicotinate
CID 24752131

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate (CID 3393240) is ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate is CCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N.
What is the InChIKey of ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate?
The InChIKey is SPSQLXDQAPAEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-3-5-11-21-18-15(13-20)12-16(19(23)24-4-2)17(22-18)14-9-7-6-8-10-14/h6-10,12H,3-5,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate?
ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(butylamino)-5-cyano-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 3393240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).