3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide

C13H16N4O — CID 90730228

IUPAC3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
SMILES[H]/N=C(\C(=C)/N=C(\C)N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N4O/c1-9(17-10(2)14)12(15)13(18)16-8-11-6-4-3-5-7-11/h3-7,15H,1,8H2,2H3,(H2,14,17)(H,16,18)/b15-12+
InChIKeyYDICWGQPYDUJQA-NTCAYCPXSA-N
MW244.30 g/mol
LogP1.21
Rot. Bonds5

About 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide

3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide (PubChem CID 90730228) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide.

Molecular Properties

Compound Name3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
PubChem CID90730228
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
SMILES[H]/N=C(\C(=C)/N=C(\C)N)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N4O/c1-9(17-10(2)14)12(15)13(18)16-8-11-6-4-3-5-7-11/h3-7,15H,1,8H2,2H3,(H2,14,17)(H,16,18)/b15-12+
InChIKeyYDICWGQPYDUJQA-NTCAYCPXSA-N
XLogP1.21
TPSA91.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.21
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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Related Compounds

N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N'-benzyloxamide
CID 561416
carbamimidoyl N-benzylcarbamate
CID 68502456
N-benzyl-2-methylidenepentanamide
CID 130015312
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N'-benzyl-2-methylprop-2-enehydrazide
CID 175049559
benzene;benzylurea;hydrazine
CID 68793593
1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
CID 107654653
N-benzylacetamide;ethanamine
CID 22257034
N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599
N'-(2-amino-2-sulfanylideneethyl)-N-benzyloxamide
CID 43316161
N-benzyl-2-oxopentanediamide
CID 162387847

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide?
The IUPAC name of 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide (CID 90730228) is 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide.
What is the SMILES notation for 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide?
The canonical SMILES for 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide is [H]/N=C(\C(=C)/N=C(\C)N)C(=O)NCc1ccccc1.
What is the InChIKey of 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide?
The InChIKey is YDICWGQPYDUJQA-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(17-10(2)14)12(15)13(18)16-8-11-6-4-3-5-7-11/h3-7,15H,1,8H2,2H3,(H2,14,17)(H,16,18)/b15-12+.
What are the key properties of 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide?
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide has a molecular weight of 244.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide is sourced from PubChem (CID 90730228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).