ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate

C14H23N5O3 — CID 108862131

IUPACethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N5O3/c1-3-22-14(21)17-5-4-16-11-12(10-15)13(20)19-8-6-18(2)7-9-19/h11,16H,3-9H2,1-2H3,(H,17,21)/b12-11-
InChIKeyRUWILALHCCDGTE-QXMHVHEDSA-N
MW309.37 g/mol
LogP-0.50
Rot. Bonds6

About ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate

ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate (PubChem CID 108862131) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
PubChem CID108862131
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Nameethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N5O3/c1-3-22-14(21)17-5-4-16-11-12(10-15)13(20)19-8-6-18(2)7-9-19/h11,16H,3-9H2,1-2H3,(H,17,21)/b12-11-
InChIKeyRUWILALHCCDGTE-QXMHVHEDSA-N
XLogP-0.50
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862063
ethyl N-[2-[[(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108863250
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831009
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate (CID 108862131) is ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate is CCOC(=O)NCCN/C=C(/C#N)C(=O)N1CCN(C)CC1.
What is the InChIKey of ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The InChIKey is RUWILALHCCDGTE-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-22-14(21)17-5-4-16-11-12(10-15)13(20)19-8-6-18(2)7-9-19/h11,16H,3-9H2,1-2H3,(H,17,21)/b12-11-.
What are the key properties of ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate?
ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).