ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate

C20H23N3O2 — CID 68705153

IUPACethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
SMILESCCCC(C)Nc1ccc(-c2ncccc2C(=O)OCC)cc1C#N
InChIInChI=1S/C20H23N3O2/c1-4-7-14(3)23-18-10-9-15(12-16(18)13-21)19-17(8-6-11-22-19)20(24)25-5-2/h6,8-12,14,23H,4-5,7H2,1-3H3
InChIKeyUSHRJEHJOQBTEL-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.40
Rot. Bonds7

About ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate

ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate (PubChem CID 68705153) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
PubChem CID68705153
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nameethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
SMILESCCCC(C)Nc1ccc(-c2ncccc2C(=O)OCC)cc1C#N
InChIInChI=1S/C20H23N3O2/c1-4-7-14(3)23-18-10-9-15(12-16(18)13-21)19-17(8-6-11-22-19)20(24)25-5-2/h6,8-12,14,23H,4-5,7H2,1-3H3
InChIKeyUSHRJEHJOQBTEL-UHFFFAOYSA-N
XLogP4.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412
ethyl 2-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 31018317
ethyl 2-(3-methylpentan-2-ylamino)pyridine-3-carboxylate
CID 54950402
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate (CID 68705153) is ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate is CCCC(C)Nc1ccc(-c2ncccc2C(=O)OCC)cc1C#N.
What is the InChIKey of ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate?
The InChIKey is USHRJEHJOQBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-4-7-14(3)23-18-10-9-15(12-16(18)13-21)19-17(8-6-11-22-19)20(24)25-5-2/h6,8-12,14,23H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate?
ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68705153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).