(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide

C18H18N6O — CID 172976713

IUPAC(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H18N6O/c1-11-6-5-7-12(2)16(11)22-18(25)13-8-3-4-9-14(13)23-24-15(10-19)17(20)21/h3-9,23H,1-2H3,(H3,20,21)(H,22,25)/b24-15+
InChIKeyRHKJTSMQLDVRDF-BUVRLJJBSA-N
MW334.38 g/mol
LogP2.78
Rot. Bonds5

About (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976713) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976713
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H18N6O/c1-11-6-5-7-12(2)16(11)22-18(25)13-8-3-4-9-14(13)23-24-15(10-19)17(20)21/h3-9,23H,1-2H3,(H3,20,21)(H,22,25)/b24-15+
InChIKeyRHKJTSMQLDVRDF-BUVRLJJBSA-N
XLogP2.78
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.78
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-2-imino-N-[2-(pyridin-2-ylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172977946
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-N-[2-(cyclohexylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978883
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
CID 172979293
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
(1Z)-2-amino-2-imino-N-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976716
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide (CID 172976713) is (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is RHKJTSMQLDVRDF-BUVRLJJBSA-N. The full InChI is InChI=1S/C18H18N6O/c1-11-6-5-7-12(2)16(11)22-18(25)13-8-3-4-9-14(13)23-24-15(10-19)17(20)21/h3-9,23H,1-2H3,(H3,20,21)(H,22,25)/b24-15+.
What are the key properties of (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 334.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).