1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one

C13H15N3O2 — CID 144870339

IUPAC1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one
SMILESC=NN(N=C)c1cccc(OC)c1C(=O)C(=C)C
InChIInChI=1S/C13H15N3O2/c1-9(2)13(17)12-10(16(14-3)15-4)7-6-8-11(12)18-5/h6-8H,1,3-4H2,2,5H3
InChIKeyOKAICFSUZTXKPM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one

1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one (PubChem CID 144870339) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one
PubChem CID144870339
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one
SMILESC=NN(N=C)c1cccc(OC)c1C(=O)C(=C)C
InChIInChI=1S/C13H15N3O2/c1-9(2)13(17)12-10(16(14-3)15-4)7-6-8-11(12)18-5/h6-8H,1,3-4H2,2,5H3
InChIKeyOKAICFSUZTXKPM-UHFFFAOYSA-N
XLogP2.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[bis(prop-2-enyl)amino]-6-methoxyphenyl]ethanone
CID 113388829
1-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6-methoxyphenyl]ethanone
CID 113475776
acetyl 2,6-dimethoxybenzoate
CID 57154954
2-bromo-N-(2-methoxyphenyl)-N,2-dimethyl-3-oxobutanamide
CID 135072686
N-(2-methoxyphenyl)acetohydrazide
CID 14966200
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
1-[2-[3-hydroxypropyl(propan-2-yl)amino]-6-methoxyphenyl]ethanone
CID 113388856
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
(E)-1-(2,6-dimethoxyphenyl)-N'-methyl-N'-(methylideneamino)-2-phosphanylethene-1,2-diamine
CID 143363616
2-[(2,6-dimethoxybenzoyl)-methylamino]propanoic acid
CID 55098642

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one (CID 144870339) is 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one is C=NN(N=C)c1cccc(OC)c1C(=O)C(=C)C.
What is the InChIKey of 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one?
The InChIKey is OKAICFSUZTXKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)13(17)12-10(16(14-3)15-4)7-6-8-11(12)18-5/h6-8H,1,3-4H2,2,5H3.
What are the key properties of 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one?
1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(methylideneamino)amino]-6-methoxyphenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 144870339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).