tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H25N3O3 — CID 177301225

IUPACtert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-10-8-14(9-11-23)17-7-6-15(12-16(17)13-21)18(24)22(4)5/h6-8,12H,9-11H2,1-5H3
InChIKeyYSLZZXPPKKCQAG-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177301225) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177301225
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-10-8-14(9-11-23)17-7-6-15(12-16(17)13-21)18(24)22(4)5/h6-8,12H,9-11H2,1-5H3
InChIKeyYSLZZXPPKKCQAG-UHFFFAOYSA-N
XLogP3.28
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate 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

tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300851
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177301225) is tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(C)C(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YSLZZXPPKKCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)23-10-8-14(9-11-23)17-7-6-15(12-16(17)13-21)18(24)22(4)5/h6-8,12H,9-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177301225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).