(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

C16H20N6O3 — CID 108863621

IUPAC(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCN1CCNCC1
InChIInChI=1S/C16H20N6O3/c17-11-13(12-20-14-3-1-2-4-15(14)22(24)25)16(23)19-7-10-21-8-5-18-6-9-21/h1-4,12,18,20H,5-10H2,(H,19,23)/b13-12-
InChIKeyGPTILLKYROSTNR-SEYXRHQNSA-N
MW344.38 g/mol
LogP0.44
Rot. Bonds7

About (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108863621) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108863621
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCN1CCNCC1
InChIInChI=1S/C16H20N6O3/c17-11-13(12-20-14-3-1-2-4-15(14)22(24)25)16(23)19-7-10-21-8-5-18-6-9-21/h1-4,12,18,20H,5-10H2,(H,19,23)/b13-12-
InChIKeyGPTILLKYROSTNR-SEYXRHQNSA-N
XLogP0.44
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863685
methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864173
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108862908

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108863621) is (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is GPTILLKYROSTNR-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20N6O3/c17-11-13(12-20-14-3-1-2-4-15(14)22(24)25)16(23)19-7-10-21-8-5-18-6-9-21/h1-4,12,18,20H,5-10H2,(H,19,23)/b13-12-.
What are the key properties of (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 344.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).