ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate

C12H18N4O3 — CID 6383430

IUPACethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\NN1CCCCC1
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)15-11(17)10(8-13)9-14-16-6-4-3-5-7-16/h9,14H,2-7H2,1H3,(H,15,17,18)/b10-9-
InChIKeyOEJRVXYNRJTJSB-KTKRTIGZSA-N
MW266.30 g/mol
LogP0.66
Rot. Bonds4

About ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate (PubChem CID 6383430) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
PubChem CID6383430
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nameethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\NN1CCCCC1
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)15-11(17)10(8-13)9-14-16-6-4-3-5-7-16/h9,14H,2-7H2,1H3,(H,15,17,18)/b10-9-
InChIKeyOEJRVXYNRJTJSB-KTKRTIGZSA-N
XLogP0.66
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate
CID 6373903
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
CID 3274265
ethyl 3-(piperidin-1-ylamino)prop-2-enoate
CID 70608550
ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
CID 88723933
ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
CID 8812196

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate (CID 6383430) is ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\NN1CCCCC1.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate?
The InChIKey is OEJRVXYNRJTJSB-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-19-12(18)15-11(17)10(8-13)9-14-16-6-4-3-5-7-16/h9,14H,2-7H2,1H3,(H,15,17,18)/b10-9-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate is sourced from PubChem (CID 6383430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).