(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

C16H20IN5O — CID 108864175

IUPAC(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C16H20IN5O/c17-14-1-3-15(4-2-14)21-12-13(11-18)16(23)20-7-10-22-8-5-19-6-9-22/h1-4,12,19,21H,5-10H2,(H,20,23)/b13-12-
InChIKeyJYWJSQWAUMSRQW-SEYXRHQNSA-N
MW425.27 g/mol
LogP1.13
Rot. Bonds6

About (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108864175) has the molecular formula C16H20IN5O and a molecular weight of 425.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108864175
Molecular FormulaC16H20IN5O
Molecular Weight425.27 g/mol
Exact Mass425.07
IUPAC Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C16H20IN5O/c17-14-1-3-15(4-2-14)21-12-13(11-18)16(23)20-7-10-22-8-5-19-6-9-22/h1-4,12,19,21H,5-10H2,(H,20,23)/b13-12-
InChIKeyJYWJSQWAUMSRQW-SEYXRHQNSA-N
XLogP1.13
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863621
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108864175) is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is N#C/C(=C/Nc1ccc(I)cc1)C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is JYWJSQWAUMSRQW-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20IN5O/c17-14-1-3-15(4-2-14)21-12-13(11-18)16(23)20-7-10-22-8-5-19-6-9-22/h1-4,12,19,21H,5-10H2,(H,20,23)/b13-12-.
What are the key properties of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 425.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108864175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).