ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate

C17H19N3O — CID 91089405

IUPACethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(N/C(C)=N/c2ccccc2)c1
InChIInChI=1S/C17H19N3O/c1-3-21-17(18)14-8-7-11-16(12-14)20-13(2)19-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H,19,20)/b18-17-
InChIKeyRHKNNEWPDXDJIL-ZCXUNETKSA-N
MW281.36 g/mol
LogP4.21
Rot. Bonds4

About ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate

ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate (PubChem CID 91089405) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate
PubChem CID91089405
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Nameethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(N/C(C)=N/c2ccccc2)c1
InChIInChI=1S/C17H19N3O/c1-3-21-17(18)14-8-7-11-16(12-14)20-13(2)19-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H,19,20)/b18-17-
InChIKeyRHKNNEWPDXDJIL-ZCXUNETKSA-N
XLogP4.21
TPSA57.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

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CID 55266619
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
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CID 700589
ethyl 3-(2-bromoacetyl)benzenecarboximidate
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CID 68587733
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ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991542
1-amino-3-(3-ethylphenyl)-2-phenylguanidine
CID 116512544
N-(3-carbamimidoylphenyl)-2-[(2-ethoxybenzoyl)amino]benzamide
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ethyl 3-(2-phenylpropanoylamino)benzoate
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ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate?
The IUPAC name of ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate (CID 91089405) is ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate.
What is the SMILES notation for ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate?
The canonical SMILES for ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate is [H]/N=C(\OCC)c1cccc(N/C(C)=N/c2ccccc2)c1.
What is the InChIKey of ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate?
The InChIKey is RHKNNEWPDXDJIL-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-21-17(18)14-8-7-11-16(12-14)20-13(2)19-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H,19,20)/b18-17-.
What are the key properties of ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate?
ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate has a molecular weight of 281.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(C-methyl-N-phenylcarbonimidoyl)amino]benzenecarboximidate is sourced from PubChem (CID 91089405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).