N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide

C12H19N5O2 — CID 108820003

IUPACN-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)N1CCNCC1
InChIInChI=1S/C12H19N5O2/c13-8-11(9-15-2-1-3-16-10-18)12(19)17-6-4-14-5-7-17/h9-10,14-15H,1-7H2,(H,16,18)/b11-9-
InChIKeyRASGCRXMCDIBFT-LUAWRHEFSA-N
MW265.32 g/mol
LogP-1.45
Rot. Bonds7

About N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide

N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide (PubChem CID 108820003) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
PubChem CID108820003
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC NameN-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)N1CCNCC1
InChIInChI=1S/C12H19N5O2/c13-8-11(9-15-2-1-3-16-10-18)12(19)17-6-4-14-5-7-17/h9-10,14-15H,1-7H2,(H,16,18)/b11-9-
InChIKeyRASGCRXMCDIBFT-LUAWRHEFSA-N
XLogP-1.45
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
(Z)-2-(morpholine-4-carbonyl)-3-(2-piperazin-1-ylethylamino)prop-2-enenitrile
CID 108843678
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
(Z)-3-(cycloheptylamino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820032
(Z)-3-(cyclohexylamino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819820
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide?
The IUPAC name of N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide (CID 108820003) is N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide.
What is the SMILES notation for N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide?
The canonical SMILES for N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide is N#C/C(=C/NCCCNC=O)C(=O)N1CCNCC1.
What is the InChIKey of N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide?
The InChIKey is RASGCRXMCDIBFT-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-8-11(9-15-2-1-3-16-10-18)12(19)17-6-4-14-5-7-17/h9-10,14-15H,1-7H2,(H,16,18)/b11-9-.
What are the key properties of N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide?
N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide has a molecular weight of 265.32 g/mol, XLogP of -1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide is sourced from PubChem (CID 108820003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).