(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide

C13H15ClN6O — CID 172977506

IUPAC(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(NC(=O)CCC)c(Cl)c1
InChIInChI=1S/C13H15ClN6O/c1-2-3-12(21)18-10-5-4-8(6-9(10)14)19-20-11(7-15)13(16)17/h4-6,19H,2-3H2,1H3,(H3,16,17)(H,18,21)/b20-11+
InChIKeyUTJBWDQIYMGXCS-RGVLZGJSSA-N
MW306.76 g/mol
LogP2.31
Rot. Bonds6

About (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977506) has the molecular formula C13H15ClN6O and a molecular weight of 306.76 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172977506
Molecular FormulaC13H15ClN6O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(NC(=O)CCC)c(Cl)c1
InChIInChI=1S/C13H15ClN6O/c1-2-3-12(21)18-10-5-4-8(6-9(10)14)19-20-11(7-15)13(16)17/h4-6,19H,2-3H2,1H3,(H3,16,17)(H,18,21)/b20-11+
InChIKeyUTJBWDQIYMGXCS-RGVLZGJSSA-N
XLogP2.31
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
N-[2-chloro-4-[2-(dicyanomethylidene)hydrazinyl]phenyl]butanamide
CID 169339175
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-N-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977196
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide (CID 172977506) is (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(NC(=O)CCC)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is UTJBWDQIYMGXCS-RGVLZGJSSA-N. The full InChI is InChI=1S/C13H15ClN6O/c1-2-3-12(21)18-10-5-4-8(6-9(10)14)19-20-11(7-15)13(16)17/h4-6,19H,2-3H2,1H3,(H3,16,17)(H,18,21)/b20-11+.
What are the key properties of (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 306.76 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).