tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate

C16H23N3O3 — CID 107466574

IUPACtert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
SMILESCOc1cccc(C#N)c1NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O3/c1-11(10-18-15(20)22-16(2,3)4)19-14-12(9-17)7-6-8-13(14)21-5/h6-8,11,19H,10H2,1-5H3,(H,18,20)
InChIKeyBOVVDYDZVGVLQJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate

tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate (PubChem CID 107466574) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
PubChem CID107466574
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
SMILESCOc1cccc(C#N)c1NC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O3/c1-11(10-18-15(20)22-16(2,3)4)19-14-12(9-17)7-6-8-13(14)21-5/h6-8,11,19H,10H2,1-5H3,(H,18,20)
InChIKeyBOVVDYDZVGVLQJ-UHFFFAOYSA-N
XLogP2.89
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate 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

2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
2-(2-cyano-6-methoxyanilino)-N-(3-methylbutyl)acetamide
CID 107467410
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254
tert-butyl N-[2-[1-(2-methoxyphenyl)propylamino]propyl]carbamate
CID 103388310
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 107466869
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate (CID 107466574) is tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate is COc1cccc(C#N)c1NC(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate?
The InChIKey is BOVVDYDZVGVLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(10-18-15(20)22-16(2,3)4)19-14-12(9-17)7-6-8-13(14)21-5/h6-8,11,19H,10H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate?
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate is sourced from PubChem (CID 107466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).