methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate

C12H16N2O2 — CID 9075450

IUPACmethyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)CCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)/b13-10-
InChIKeySTXLNOYRVJULKI-RAXLEYEMSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds4

About methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate

methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate (PubChem CID 9075450) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
PubChem CID9075450
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)CCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)/b13-10-
InChIKeySTXLNOYRVJULKI-RAXLEYEMSA-N
XLogP2.35
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate
CID 91941877
methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
CID 71813214
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
[(E)-5-phenylpentan-2-ylideneamino]urea
CID 121008889
N'-[(Z)-4-phenylbutan-2-ylideneamino]-N-prop-2-enyloxamide
CID 94833681
N-(4-phenylbutan-2-ylideneamino)bicyclo[4.1.0]heptane-7-carboxamide
CID 579777
N-[(Z)-4-phenylbutan-2-ylideneamino]methanesulfonamide
CID 5333769
(3Z)-N-(4-methoxyphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6382811
N-[(Z)-4-phenylbutan-2-ylideneamino]pyridine-3-carboxamide
CID 9059924

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate (CID 9075450) is methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate is COC(=O)N/N=C(/C)CCc1ccccc1.
What is the InChIKey of methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate?
The InChIKey is STXLNOYRVJULKI-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(13-14-12(15)16-2)8-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)/b13-10-.
What are the key properties of methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate?
methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate has a molecular weight of 220.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate is sourced from PubChem (CID 9075450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).