N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide

C14H16N4O — CID 88954649

IUPACN-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide
SMILESC=C(NC(=O)c1ccccc1)C(=C\N=C\N)/N=C/C
InChIInChI=1S/C14H16N4O/c1-3-17-13(9-16-10-15)11(2)18-14(19)12-7-5-4-6-8-12/h3-10H,2H2,1H3,(H2,15,16)(H,18,19)/b13-9+,17-3+
InChIKeyBCKGNWGXAMLUND-JHKQAXPOSA-N
MW256.31 g/mol
LogP1.85
Rot. Bonds5

About N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide

N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide (PubChem CID 88954649) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide
PubChem CID88954649
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC NameN-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide
SMILESC=C(NC(=O)c1ccccc1)C(=C\N=C\N)/N=C/C
InChIInChI=1S/C14H16N4O/c1-3-17-13(9-16-10-15)11(2)18-14(19)12-7-5-4-6-8-12/h3-10H,2H2,1H3,(H2,15,16)(H,18,19)/b13-9+,17-3+
InChIKeyBCKGNWGXAMLUND-JHKQAXPOSA-N
XLogP1.85
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.85
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-penta-1,3-dien-3-ylbenzamide
CID 76693459
N-[N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidoyl]benzamide
CID 149306381
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
(E)-2-benzamidobut-2-enoic acid
CID 15472529
ethene;N-[(2E,4Z)-hexa-2,4-dien-3-yl]benzamide
CID 142217510
N-methylbenzamide
CID 11954
ethane;N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]benzamide
CID 145162824
N-(aminomethylidene)benzamide
CID 55287210
N-carbamoylbenzamide;urea
CID 157303801
N-oct-2-en-3-ylbenzamide
CID 69089961
N-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]benzamide
CID 135603698
N-hexa-1,3,5-trien-2-ylbenzamide
CID 123631469

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide?
The IUPAC name of N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide (CID 88954649) is N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide.
What is the SMILES notation for N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide?
The canonical SMILES for N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide is C=C(NC(=O)c1ccccc1)C(=C\N=C\N)/N=C/C.
What is the InChIKey of N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide?
The InChIKey is BCKGNWGXAMLUND-JHKQAXPOSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-17-13(9-16-10-15)11(2)18-14(19)12-7-5-4-6-8-12/h3-10H,2H2,1H3,(H2,15,16)(H,18,19)/b13-9+,17-3+.
What are the key properties of N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide?
N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide has a molecular weight of 256.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(aminomethylideneamino)-3-(ethylideneamino)buta-1,3-dien-2-yl]benzamide is sourced from PubChem (CID 88954649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).