methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate

C14H20N2O2 — CID 145289554

IUPACmethyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
SMILESC=Nc1cc(C(=O)OC)ccc1N(CC)CCC
InChIInChI=1S/C14H20N2O2/c1-5-9-16(6-2)13-8-7-11(14(17)18-4)10-12(13)15-3/h7-8,10H,3,5-6,9H2,1-2,4H3
InChIKeyFVCYZPUMKCKZQJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate

methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate (PubChem CID 145289554) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
PubChem CID145289554
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
SMILESC=Nc1cc(C(=O)OC)ccc1N(CC)CCC
InChIInChI=1S/C14H20N2O2/c1-5-9-16(6-2)13-8-7-11(14(17)18-4)10-12(13)15-3/h7-8,10H,3,5-6,9H2,1-2,4H3
InChIKeyFVCYZPUMKCKZQJ-UHFFFAOYSA-N
XLogP3.04
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl 2-[ethyl(propyl)amino]-5-formylbenzoate
CID 145007986
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 4-[acetyl(butyl)amino]-3-methylbenzoate
CID 24820704
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 4-amino-3-(dibutylamino)benzoate
CID 82785041
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate?
The IUPAC name of methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate (CID 145289554) is methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate.
What is the SMILES notation for methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate?
The canonical SMILES for methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate is C=Nc1cc(C(=O)OC)ccc1N(CC)CCC.
What is the InChIKey of methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate?
The InChIKey is FVCYZPUMKCKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-9-16(6-2)13-8-7-11(14(17)18-4)10-12(13)15-3/h7-8,10H,3,5-6,9H2,1-2,4H3.
What are the key properties of methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate?
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate has a molecular weight of 248.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate is sourced from PubChem (CID 145289554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).