tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate

C23H26N4O3 — CID 156851099

IUPACtert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate
SMILES[H]/N=C(\C)c1cc(OC2CCCc3nc(C#N)ccc32)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O3/c1-14(25)18-12-16(9-11-20(18)27-22(28)30-23(2,3)4)29-21-7-5-6-19-17(21)10-8-15(13-24)26-19/h8-12,21,25H,5-7H2,1-4H3,(H,27,28)/b25-14+
InChIKeyGRFDZQPBIHIWIP-AFUMVMLFSA-N
MW406.49 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate

tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate (PubChem CID 156851099) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate
PubChem CID156851099
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate
SMILES[H]/N=C(\C)c1cc(OC2CCCc3nc(C#N)ccc32)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O3/c1-14(25)18-12-16(9-11-20(18)27-22(28)30-23(2,3)4)29-21-7-5-6-19-17(21)10-8-15(13-24)26-19/h8-12,21,25H,5-7H2,1-4H3,(H,27,28)/b25-14+
InChIKeyGRFDZQPBIHIWIP-AFUMVMLFSA-N
XLogP5.14
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]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

tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate
CID 166727870
tert-butyl N-(2-ethanimidoyl-4-phenylmethoxyphenyl)carbamate;ethane
CID 143063494
tert-butyl N-[[7-[(6-cyanonaphthalen-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 15895279
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate
CID 139301046
tert-butyl N-[2-(2-cyclopropyl-2-oxoethyl)-4-methoxyphenyl]carbamate;ethane
CID 143915168
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[7-[(3-cyanophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 59496742
tert-butyl N-[4-nitro-2-(3-trimethylsilylprop-2-ynimidoyl)phenyl]carbamate
CID 23571040
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[2-(2-cyclohexylethylamino)phenyl]carbamate
CID 107240302
tert-butyl N-[2-(2-cyclopentyl-2-hydroxyethyl)-4-methoxyphenyl]carbamate
CID 67684676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate (CID 156851099) is tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate is [H]/N=C(\C)c1cc(OC2CCCc3nc(C#N)ccc32)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate?
The InChIKey is GRFDZQPBIHIWIP-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(25)18-12-16(9-11-20(18)27-22(28)30-23(2,3)4)29-21-7-5-6-19-17(21)10-8-15(13-24)26-19/h8-12,21,25H,5-7H2,1-4H3,(H,27,28)/b25-14+.
What are the key properties of tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate?
tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate has a molecular weight of 406.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate is sourced from PubChem (CID 156851099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).