ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate

C17H18N4O3 — CID 142402015

IUPACethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
SMILES[H]/N=C/c1cc(C(=O)OCC)ccc1NC(=O)NCc1ccncc1
InChIInChI=1S/C17H18N4O3/c1-2-24-16(22)13-3-4-15(14(9-13)10-18)21-17(23)20-11-12-5-7-19-8-6-12/h3-10,18H,2,11H2,1H3,(H2,20,21,23)/b18-10+
InChIKeyOUSGTHZUOHELGD-VCHYOVAHSA-N
MW326.36 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate

ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate (PubChem CID 142402015) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
PubChem CID142402015
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
SMILES[H]/N=C/c1cc(C(=O)OCC)ccc1NC(=O)NCc1ccncc1
InChIInChI=1S/C17H18N4O3/c1-2-24-16(22)13-3-4-15(14(9-13)10-18)21-17(23)20-11-12-5-7-19-8-6-12/h3-10,18H,2,11H2,1H3,(H2,20,21,23)/b18-10+
InChIKeyOUSGTHZUOHELGD-VCHYOVAHSA-N
XLogP2.58
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
1-(3-methoxy-2,5-dimethylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 122146938
ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
CID 144718509
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235609
1-[2-(methoxymethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 47034851
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080688
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate (CID 142402015) is ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate is [H]/N=C/c1cc(C(=O)OCC)ccc1NC(=O)NCc1ccncc1.
What is the InChIKey of ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The InChIKey is OUSGTHZUOHELGD-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-2-24-16(22)13-3-4-15(14(9-13)10-18)21-17(23)20-11-12-5-7-19-8-6-12/h3-10,18H,2,11H2,1H3,(H2,20,21,23)/b18-10+.
What are the key properties of ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate?
ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate has a molecular weight of 326.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 142402015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).