N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide

C13H13Cl2N3O — CID 89427130

IUPACN-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(/C=C(\N=C\N)c1ccc(Cl)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H13Cl2N3O/c1-8(18-9(2)19)5-13(17-7-16)10-3-4-11(14)12(15)6-10/h3-7H,1H2,2H3,(H2,16,17)(H,18,19)/b13-5-
InChIKeyJFSXGAAXVZOXBK-ACAGNQJTSA-N
MW298.17 g/mol
LogP2.97
Rot. Bonds4

About N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide

N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide (PubChem CID 89427130) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide
PubChem CID89427130
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC NameN-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(/C=C(\N=C\N)c1ccc(Cl)c(Cl)c1)NC(C)=O
InChIInChI=1S/C13H13Cl2N3O/c1-8(18-9(2)19)5-13(17-7-16)10-3-4-11(14)12(15)6-10/h3-7H,1H2,2H3,(H2,16,17)(H,18,19)/b13-5-
InChIKeyJFSXGAAXVZOXBK-ACAGNQJTSA-N
XLogP2.97
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide?
The IUPAC name of N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide (CID 89427130) is N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide is C=C(/C=C(\N=C\N)c1ccc(Cl)c(Cl)c1)NC(C)=O.
What is the InChIKey of N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide?
The InChIKey is JFSXGAAXVZOXBK-ACAGNQJTSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-8(18-9(2)19)5-13(17-7-16)10-3-4-11(14)12(15)6-10/h3-7H,1H2,2H3,(H2,16,17)(H,18,19)/b13-5-.
What are the key properties of N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide?
N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide has a molecular weight of 298.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(aminomethylideneamino)-4-(3,4-dichlorophenyl)buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 89427130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).