[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

C23H24ClN3O2 — CID 155324795

IUPAC[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C3(C#N)CC3)cc2)cc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-4-27(3)15-26-21-11-16(2)19(12-20(21)24)22(28)29-13-17-5-7-18(8-6-17)23(14-25)9-10-23/h5-8,11-12,15H,4,9-10,13H2,1-3H3/b26-15+
InChIKeyXFIDNIDTTSCMHC-CVKSISIWSA-N
MW409.92 g/mol
LogP5.17
Rot. Bonds7

About [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (PubChem CID 155324795) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
PubChem CID155324795
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C3(C#N)CC3)cc2)cc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-4-27(3)15-26-21-11-16(2)19(12-20(21)24)22(28)29-13-17-5-7-18(8-6-17)23(14-25)9-10-23/h5-8,11-12,15H,4,9-10,13H2,1-3H3/b26-15+
InChIKeyXFIDNIDTTSCMHC-CVKSISIWSA-N
XLogP5.17
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
CID 172580439
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
N'-[2-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362957
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The IUPAC name of [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (CID 155324795) is [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The canonical SMILES for [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C3(C#N)CC3)cc2)cc1Cl.
What is the InChIKey of [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The InChIKey is XFIDNIDTTSCMHC-CVKSISIWSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-4-27(3)15-26-21-11-16(2)19(12-20(21)24)22(28)29-13-17-5-7-18(8-6-17)23(14-25)9-10-23/h5-8,11-12,15H,4,9-10,13H2,1-3H3/b26-15+.
What are the key properties of [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate has a molecular weight of 409.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 155324795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).