(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide

C20H22N6O3 — CID 172977953

IUPAC(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N6O3/c1-28-17-8-7-13(11-18(17)29-2)9-10-24-20(27)14-5-3-4-6-15(14)25-26-16(12-21)19(22)23/h3-8,11,25H,9-10H2,1-2H3,(H3,22,23)(H,24,27)/b26-16+
InChIKeyROGXXWKGDFEBJP-WGOQTCKBSA-N
MW394.44 g/mol
LogP1.90
Rot. Bonds9

About (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977953) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977953
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N6O3/c1-28-17-8-7-13(11-18(17)29-2)9-10-24-20(27)14-5-3-4-6-15(14)25-26-16(12-21)19(22)23/h3-8,11,25H,9-10H2,1-2H3,(H3,22,23)(H,24,27)/b26-16+
InChIKeyROGXXWKGDFEBJP-WGOQTCKBSA-N
XLogP1.90
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 4094581
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-N-[4-(1-benzofuran-2-carbonylamino)-3-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978386
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2,5-dimethylphenyl)acetyl]amino]benzamide
CID 30393729
2-[(4-chlorophenyl)methylsulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 18891430
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide (CID 172977953) is (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ROGXXWKGDFEBJP-WGOQTCKBSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-28-17-8-7-13(11-18(17)29-2)9-10-24-20(27)14-5-3-4-6-15(14)25-26-16(12-21)19(22)23/h3-8,11,25H,9-10H2,1-2H3,(H3,22,23)(H,24,27)/b26-16+.
What are the key properties of (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 394.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).