[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C24H30N2O2 — CID 155324950

IUPAC[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(c2ccc(C)cc2)C2CC2)c(C)c1C
InChIInChI=1S/C24H30N2O2/c1-6-26(5)15-25-22-14-13-21(17(3)18(22)4)24(27)28-23(20-11-12-20)19-9-7-16(2)8-10-19/h7-10,13-15,20,23H,6,11-12H2,1-5H3/b25-15+
InChIKeyBRDPBJBRCTXBOJ-MFKUBSTISA-N
MW378.52 g/mol
LogP5.53
Rot. Bonds7

About [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155324950) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155324950
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(c2ccc(C)cc2)C2CC2)c(C)c1C
InChIInChI=1S/C24H30N2O2/c1-6-26(5)15-25-22-14-13-21(17(3)18(22)4)24(27)28-23(20-11-12-20)19-9-7-16(2)8-10-19/h7-10,13-15,20,23H,6,11-12H2,1-5H3/b25-15+
InChIKeyBRDPBJBRCTXBOJ-MFKUBSTISA-N
XLogP5.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946
1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324949
(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325229
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324948
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266
(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 178171831
N'-[4-(N,4-dimethylanilino)-5-methyl-2-methylsulfonylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197707

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155324950) is [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OC(c2ccc(C)cc2)C2CC2)c(C)c1C.
What is the InChIKey of [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is BRDPBJBRCTXBOJ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H30N2O2/c1-6-26(5)15-25-22-14-13-21(17(3)18(22)4)24(27)28-23(20-11-12-20)19-9-7-16(2)8-10-19/h7-10,13-15,20,23H,6,11-12H2,1-5H3/b25-15+.
What are the key properties of [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 378.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).