(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide

C16H21N7O — CID 172977909

IUPAC(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C(C)=O)CC2)c(C)c1
InChIInChI=1S/C16H21N7O/c1-11-9-13(20-21-14(10-17)16(18)19)3-4-15(11)23-7-5-22(6-8-23)12(2)24/h3-4,9,20H,5-8H2,1-2H3,(H3,18,19)/b21-14+
InChIKeyXMPHXGVYWDAWGN-KGENOOAVSA-N
MW327.39 g/mol
LogP0.89
Rot. Bonds4

About (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172977909) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172977909
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C(C)=O)CC2)c(C)c1
InChIInChI=1S/C16H21N7O/c1-11-9-13(20-21-14(10-17)16(18)19)3-4-15(11)23-7-5-22(6-8-23)12(2)24/h3-4,9,20H,5-8H2,1-2H3,(H3,18,19)/b21-14+
InChIKeyXMPHXGVYWDAWGN-KGENOOAVSA-N
XLogP0.89
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
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)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide (CID 172977909) is (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN(C(C)=O)CC2)c(C)c1.
What is the InChIKey of (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is XMPHXGVYWDAWGN-KGENOOAVSA-N. The full InChI is InChI=1S/C16H21N7O/c1-11-9-13(20-21-14(10-17)16(18)19)3-4-15(11)23-7-5-22(6-8-23)12(2)24/h3-4,9,20H,5-8H2,1-2H3,(H3,18,19)/b21-14+.
What are the key properties of (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 327.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).