N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide

C13H17N3O2 — CID 142480015

IUPACN-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide
SMILESNC(/C=C\NCc1ccccc1)=N\C(=O)CCO
InChIInChI=1S/C13H17N3O2/c14-12(16-13(18)7-9-17)6-8-15-10-11-4-2-1-3-5-11/h1-6,8,15,17H,7,9-10H2,(H2,14,16,18)/b8-6-
InChIKeyHJYWFRWFJMEISQ-VURMDHGXSA-N
MW247.30 g/mol
LogP0.56
Rot. Bonds6

About N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide

N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide (PubChem CID 142480015) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide
PubChem CID142480015
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide
SMILESNC(/C=C\NCc1ccccc1)=N\C(=O)CCO
InChIInChI=1S/C13H17N3O2/c14-12(16-13(18)7-9-17)6-8-15-10-11-4-2-1-3-5-11/h1-6,8,15,17H,7,9-10H2,(H2,14,16,18)/b8-6-
InChIKeyHJYWFRWFJMEISQ-VURMDHGXSA-N
XLogP0.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.56
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide?
The IUPAC name of N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide (CID 142480015) is N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide?
The canonical SMILES for N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide is NC(/C=C\NCc1ccccc1)=N\C(=O)CCO.
What is the InChIKey of N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide?
The InChIKey is HJYWFRWFJMEISQ-VURMDHGXSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(16-13(18)7-9-17)6-8-15-10-11-4-2-1-3-5-11/h1-6,8,15,17H,7,9-10H2,(H2,14,16,18)/b8-6-.
What are the key properties of N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide?
N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide has a molecular weight of 247.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide is sourced from PubChem (CID 142480015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).