(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide

C17H22ClN7O — CID 172977838

IUPAC(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H22ClN7O/c1-11(2)17(26)25-8-6-24(7-9-25)15-12(18)4-3-5-13(15)22-23-14(10-19)16(20)21/h3-5,11,22H,6-9H2,1-2H3,(H3,20,21)/b23-14+
InChIKeyOJONDJALYZTRNJ-OEAKJJBVSA-N
MW375.86 g/mol
LogP1.87
Rot. Bonds5

About (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977838) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977838
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H22ClN7O/c1-11(2)17(26)25-8-6-24(7-9-25)15-12(18)4-3-5-13(15)22-23-14(10-19)16(20)21/h3-5,11,22H,6-9H2,1-2H3,(H3,20,21)/b23-14+
InChIKeyOJONDJALYZTRNJ-OEAKJJBVSA-N
XLogP1.87
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
CID 172979131
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide
CID 172978217
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide (CID 172977838) is (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is OJONDJALYZTRNJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-11(2)17(26)25-8-6-24(7-9-25)15-12(18)4-3-5-13(15)22-23-14(10-19)16(20)21/h3-5,11,22H,6-9H2,1-2H3,(H3,20,21)/b23-14+.
What are the key properties of (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 375.86 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).