(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide

C15H18N8O3 — CID 172977428

IUPAC(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N8O3/c16-8-11(14(17)18)21-20-10-1-2-12(13(7-10)23(25)26)22-5-3-9(4-6-22)15(19)24/h1-2,7,9,20H,3-6H2,(H3,17,18)(H2,19,24)/b21-11+
InChIKeyIWXRNSKCWIWFOU-SRZZPIQSSA-N
MW358.36 g/mol
LogP0.52
Rot. Bonds6

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

(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977428) has the molecular formula C15H18N8O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172977428
Molecular FormulaC15H18N8O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N8O3/c16-8-11(14(17)18)21-20-10-1-2-12(13(7-10)23(25)26)22-5-3-9(4-6-22)15(19)24/h1-2,7,9,20H,3-6H2,(H3,17,18)(H2,19,24)/b21-11+
InChIKeyIWXRNSKCWIWFOU-SRZZPIQSSA-N
XLogP0.52
TPSA187.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
CID 168596836
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979643
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977067
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172976222
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide (CID 172977428) is (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is IWXRNSKCWIWFOU-SRZZPIQSSA-N. The full InChI is InChI=1S/C15H18N8O3/c16-8-11(14(17)18)21-20-10-1-2-12(13(7-10)23(25)26)22-5-3-9(4-6-22)15(19)24/h1-2,7,9,20H,3-6H2,(H3,17,18)(H2,19,24)/b21-11+.
What are the key properties of (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 358.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).