tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate

C18H26N4O2 — CID 9074926

IUPACtert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
SMILESCCN(CCC#N)c1ccc(/C=N\NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H26N4O2/c1-6-22(11-7-10-19)16-9-8-15(14(2)12-16)13-20-21-17(23)24-18(3,4)5/h8-9,12-13H,6-7,11H2,1-5H3,(H,21,23)/b20-13-
InChIKeyIJALUHUQUPEYBS-MOSHPQCFSA-N
MW330.43 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate

tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate (PubChem CID 9074926) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
PubChem CID9074926
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
SMILESCCN(CCC#N)c1ccc(/C=N\NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H26N4O2/c1-6-22(11-7-10-19)16-9-8-15(14(2)12-16)13-20-21-17(23)24-18(3,4)5/h8-9,12-13H,6-7,11H2,1-5H3,(H,21,23)/b20-13-
InChIKeyIJALUHUQUPEYBS-MOSHPQCFSA-N
XLogP3.59
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026333
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
CID 9014516
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
CID 9256822
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]pyridine-3-carboxamide
CID 9060004
5-chloro-N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-2-hydroxybenzamide
CID 9040611
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 4564535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate (CID 9074926) is tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate is CCN(CCC#N)c1ccc(/C=N\NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate?
The InChIKey is IJALUHUQUPEYBS-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-6-22(11-7-10-19)16-9-8-15(14(2)12-16)13-20-21-17(23)24-18(3,4)5/h8-9,12-13H,6-7,11H2,1-5H3,(H,21,23)/b20-13-.
What are the key properties of tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate?
tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate is sourced from PubChem (CID 9074926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).