benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate

C19H18N4O3 — CID 15506731

IUPACbenzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
SMILESCc1ccc([C@H]2O[C@]2(C#N)/C(N)=N/NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)16-19(12-20,26-16)17(21)22-23-18(24)25-11-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H2,21,22)(H,23,24)/t16-,19+/m1/s1
InChIKeyODSNATGLLMWIRF-APWZRJJASA-N
MW350.38 g/mol
LogP2.53
Rot. Bonds5

About benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate

benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate (PubChem CID 15506731) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
PubChem CID15506731
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namebenzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
SMILESCc1ccc([C@H]2O[C@]2(C#N)/C(N)=N/NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)16-19(12-20,26-16)17(21)22-23-18(24)25-11-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H2,21,22)(H,23,24)/t16-,19+/m1/s1
InChIKeyODSNATGLLMWIRF-APWZRJJASA-N
XLogP2.53
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-(2-ethyl-5-methylphenyl)carbamate
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CID 102520591
CID 118384306
CID 118384306
benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
CID 102528633
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
CID 86755687
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate?
The IUPAC name of benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate (CID 15506731) is benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate.
What is the SMILES notation for benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate?
The canonical SMILES for benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate is Cc1ccc([C@H]2O[C@]2(C#N)/C(N)=N/NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate?
The InChIKey is ODSNATGLLMWIRF-APWZRJJASA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)16-19(12-20,26-16)17(21)22-23-18(24)25-11-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H2,21,22)(H,23,24)/t16-,19+/m1/s1.
What are the key properties of benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate?
benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate has a molecular weight of 350.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate is sourced from PubChem (CID 15506731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).