methyl 4-(methylamino)-3-propanimidoylbenzoate

C12H16N2O2 — CID 123868195

IUPACmethyl 4-(methylamino)-3-propanimidoylbenzoate
SMILES[H]/N=C(\CC)c1cc(C(=O)OC)ccc1NC
InChIInChI=1S/C12H16N2O2/c1-4-10(13)9-7-8(12(15)16-3)5-6-11(9)14-2/h5-7,13-14H,4H2,1-3H3/b13-10+
InChIKeyKPKOBWQARQRQIN-JLHYYAGUSA-N
MW220.27 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-(methylamino)-3-propanimidoylbenzoate

methyl 4-(methylamino)-3-propanimidoylbenzoate (PubChem CID 123868195) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-(methylamino)-3-propanimidoylbenzoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-3-propanimidoylbenzoate
PubChem CID123868195
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 4-(methylamino)-3-propanimidoylbenzoate
SMILES[H]/N=C(\CC)c1cc(C(=O)OC)ccc1NC
InChIInChI=1S/C12H16N2O2/c1-4-10(13)9-7-8(12(15)16-3)5-6-11(9)14-2/h5-7,13-14H,4H2,1-3H3/b13-10+
InChIKeyKPKOBWQARQRQIN-JLHYYAGUSA-N
XLogP2.29
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methylamino)-4-propanimidoylbenzoate
CID 174256132
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
3-carbonofluorimidoyl-4-(methylamino)benzoic acid
CID 169241063
5-tert-butyl-N-methyl-2-propanimidoylaniline
CID 123530487
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
CID 123144098
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
CID 88569484

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-3-propanimidoylbenzoate?
The IUPAC name of methyl 4-(methylamino)-3-propanimidoylbenzoate (CID 123868195) is methyl 4-(methylamino)-3-propanimidoylbenzoate.
What is the SMILES notation for methyl 4-(methylamino)-3-propanimidoylbenzoate?
The canonical SMILES for methyl 4-(methylamino)-3-propanimidoylbenzoate is [H]/N=C(\CC)c1cc(C(=O)OC)ccc1NC.
What is the InChIKey of methyl 4-(methylamino)-3-propanimidoylbenzoate?
The InChIKey is KPKOBWQARQRQIN-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-10(13)9-7-8(12(15)16-3)5-6-11(9)14-2/h5-7,13-14H,4H2,1-3H3/b13-10+.
What are the key properties of methyl 4-(methylamino)-3-propanimidoylbenzoate?
methyl 4-(methylamino)-3-propanimidoylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-3-propanimidoylbenzoate is sourced from PubChem (CID 123868195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).