ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate

C17H21N3O — CID 142227194

IUPACethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(NCc2ccccc2)ccc1NC
InChIInChI=1S/C17H21N3O/c1-3-21-17(18)15-11-14(9-10-16(15)19-2)20-12-13-7-5-4-6-8-13/h4-11,18-20H,3,12H2,1-2H3/b18-17-
InChIKeyPDODNRUINAYGEQ-ZCXUNETKSA-N
MW283.38 g/mol
LogP3.70
Rot. Bonds6

About ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate

ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate (PubChem CID 142227194) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate
PubChem CID142227194
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Nameethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(NCc2ccccc2)ccc1NC
InChIInChI=1S/C17H21N3O/c1-3-21-17(18)15-11-14(9-10-16(15)19-2)20-12-13-7-5-4-6-8-13/h4-11,18-20H,3,12H2,1-2H3/b18-17-
InChIKeyPDODNRUINAYGEQ-ZCXUNETKSA-N
XLogP3.70
TPSA57.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.70
H-Bond Donors ≤ 53
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-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine
CID 142077126
2-(benzylamino)benzenecarboximidamide
CID 82253277
N-benzyl-3-chloro-4-methylaniline
CID 18778604
ethyl 2-hydroxy-2,2-diphenylethanimidate
CID 139840851
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
2-amino-4-(benzylamino)benzoic acid
CID 104500082
3-(benzylamino)-N-hydrazinylidenebenzenecarboximidamide
CID 142938740
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
N-benzyl-3,4-difluoroaniline
CID 21321396

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate?
The IUPAC name of ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate (CID 142227194) is ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate.
What is the SMILES notation for ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate?
The canonical SMILES for ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate is [H]/N=C(\OCC)c1cc(NCc2ccccc2)ccc1NC.
What is the InChIKey of ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate?
The InChIKey is PDODNRUINAYGEQ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-21-17(18)15-11-14(9-10-16(15)19-2)20-12-13-7-5-4-6-8-13/h4-11,18-20H,3,12H2,1-2H3/b18-17-.
What are the key properties of ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate?
ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate has a molecular weight of 283.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate is sourced from PubChem (CID 142227194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).