methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate

C13H16N2O2 — CID 12681085

IUPACmethyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=C/N(C)C)/N=C/c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-15(2)10-12(13(16)17-3)14-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-10-,14-9+
InChIKeyMHRRZUYXNALEQN-XIQQATETSA-N
MW232.28 g/mol
LogP1.68
Rot. Bonds4

About methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate

methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate (PubChem CID 12681085) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
PubChem CID12681085
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=C/N(C)C)/N=C/c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-15(2)10-12(13(16)17-3)14-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-10-,14-9+
InChIKeyMHRRZUYXNALEQN-XIQQATETSA-N
XLogP1.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dimethylamino)-2-[(4-methoxyphenyl)methylideneamino]prop-2-enoate
CID 4271609
methyl 3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enoate
CID 86674845
benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135446187
ethyl 2-(benzylideneamino)hex-2-enoate
CID 54050285
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
methyl 2-(benzylideneamino)acetate
CID 132550307
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium
CID 134894825
(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
CID 87528276
methyl 2-benzylidene-3-bromobutanoate
CID 174607426
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (NE,1Z)-N-benzylidenemethanehydrazonate
CID 143179521

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate (CID 12681085) is methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate is COC(=O)C(=C/N(C)C)/N=C/c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate?
The InChIKey is MHRRZUYXNALEQN-XIQQATETSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(2)10-12(13(16)17-3)14-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b12-10-,14-9+.
What are the key properties of methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate?
methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 12681085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).