(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide

C13H17N7 — CID 172976456

IUPAC(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H17N7/c14-9-12(13(15)16)19-18-10-1-3-11(4-2-10)20-7-5-17-6-8-20/h1-4,17-18H,5-8H2,(H3,15,16)/b19-12+
InChIKeySRRMRFQBPQVLBL-XDHOZWIPSA-N
MW271.33 g/mol
LogP0.32
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide (PubChem CID 172976456) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
PubChem CID172976456
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C13H17N7/c14-9-12(13(15)16)19-18-10-1-3-11(4-2-10)20-7-5-17-6-8-20/h1-4,17-18H,5-8H2,(H3,15,16)/b19-12+
InChIKeySRRMRFQBPQVLBL-XDHOZWIPSA-N
XLogP0.32
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide (CID 172976456) is (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCNCC2)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide?
The InChIKey is SRRMRFQBPQVLBL-XDHOZWIPSA-N. The full InChI is InChI=1S/C13H17N7/c14-9-12(13(15)16)19-18-10-1-3-11(4-2-10)20-7-5-17-6-8-20/h1-4,17-18H,5-8H2,(H3,15,16)/b19-12+.
What are the key properties of (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide has a molecular weight of 271.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 172976456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).