methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate

C12H15N3O2 — CID 10752103

IUPACmethyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate
SMILESCOC(=O)/N=C(/N=C/N(C)C)c1ccccc1
InChIInChI=1S/C12H15N3O2/c1-15(2)9-13-11(14-12(16)17-3)10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+,14-11+
InChIKeyRRUGMEMYQXIZPV-IJFRVEDASA-N
MW233.27 g/mol
LogP1.79
Rot. Bonds2

About methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate

methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate (PubChem CID 10752103) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate
PubChem CID10752103
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate
SMILESCOC(=O)/N=C(/N=C/N(C)C)c1ccccc1
InChIInChI=1S/C12H15N3O2/c1-15(2)9-13-11(14-12(16)17-3)10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+,14-11+
InChIKeyRRUGMEMYQXIZPV-IJFRVEDASA-N
XLogP1.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(dimethylaminomethylidene)benzamide;ethane
CID 90754594
methyl N-methoxycarbonylbenzenecarboximidate
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N-(dimethylaminomethylidene)-N'-(4-methylphenyl)benzenecarboximidamide
CID 10912424
methyl N-(2,2-dimethyl-1-phenylpropylidene)carbamate
CID 74010338
N-(dimethylaminomethylidene)azulene-2-carboxamide
CID 141302363
methyl (NE)-N-[phenyl-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]methylidene]carbamate
CID 10638864
methyl N-acetylbenzenecarboximidate
CID 13028603
methyl (E)-4-[methyl(phenyl)hydrazinylidene]-4-phenylbut-2-enoate
CID 5356889
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-1,1-dimethylurea
CID 135603545
N',N'-dimethylbenzohydrazide;hydrochloride
CID 131848151

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate?
The IUPAC name of methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate (CID 10752103) is methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate is COC(=O)/N=C(/N=C/N(C)C)c1ccccc1.
What is the InChIKey of methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate?
The InChIKey is RRUGMEMYQXIZPV-IJFRVEDASA-N. The full InChI is InChI=1S/C12H15N3O2/c1-15(2)9-13-11(14-12(16)17-3)10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+,14-11+.
What are the key properties of methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate?
methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate has a molecular weight of 233.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[(dimethylaminomethylideneamino)-phenylmethylidene]carbamate is sourced from PubChem (CID 10752103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).