3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide

C19H20N4O2 — CID 90797862

IUPAC3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide
SMILESC=C(/N=C(C(=O)Nc1ccccc1)\C(N)=N\C)c1ccc(CO)cc1
InChIInChI=1S/C19H20N4O2/c1-13(15-10-8-14(12-24)9-11-15)22-17(18(20)21-2)19(25)23-16-6-4-3-5-7-16/h3-11,24H,1,12H2,2H3,(H2,20,21)(H,23,25)/b22-17+
InChIKeyWHISLPPRHJWGIP-OQKWZONESA-N
MW336.40 g/mol
LogP2.22
Rot. Bonds6

About 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide

3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide (PubChem CID 90797862) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide.

Molecular Properties

Compound Name3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide
PubChem CID90797862
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide
SMILESC=C(/N=C(C(=O)Nc1ccccc1)\C(N)=N\C)c1ccc(CO)cc1
InChIInChI=1S/C19H20N4O2/c1-13(15-10-8-14(12-24)9-11-15)22-17(18(20)21-2)19(25)23-16-6-4-3-5-7-16/h3-11,24H,1,12H2,2H3,(H2,20,21)(H,23,25)/b22-17+
InChIKeyWHISLPPRHJWGIP-OQKWZONESA-N
XLogP2.22
TPSA100.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide?
The IUPAC name of 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide (CID 90797862) is 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide.
What is the SMILES notation for 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide?
The canonical SMILES for 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide is C=C(/N=C(C(=O)Nc1ccccc1)\C(N)=N\C)c1ccc(CO)cc1.
What is the InChIKey of 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide?
The InChIKey is WHISLPPRHJWGIP-OQKWZONESA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13(15-10-8-14(12-24)9-11-15)22-17(18(20)21-2)19(25)23-16-6-4-3-5-7-16/h3-11,24H,1,12H2,2H3,(H2,20,21)(H,23,25)/b22-17+.
What are the key properties of 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide?
3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide has a molecular weight of 336.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide is sourced from PubChem (CID 90797862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).