ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate

C18H24N4O3 — CID 108820888

IUPACethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)CCN
InChIInChI=1S/C18H24N4O3/c1-4-25-18(24)22(10-9-19)12-15(11-20)17(23)21-16-7-5-14(6-8-16)13(2)3/h5-8,12-13H,4,9-10,19H2,1-3H3,(H,21,23)/b15-12-
InChIKeyMRFXEERXQFOCCZ-QINSGFPZSA-N
MW344.42 g/mol
LogP2.57
Rot. Bonds7

About ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate (PubChem CID 108820888) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
PubChem CID108820888
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)CCN
InChIInChI=1S/C18H24N4O3/c1-4-25-18(24)22(10-9-19)12-15(11-20)17(23)21-16-7-5-14(6-8-16)13(2)3/h5-8,12-13H,4,9-10,19H2,1-3H3,(H,21,23)/b15-12-
InChIKeyMRFXEERXQFOCCZ-QINSGFPZSA-N
XLogP2.57
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
CID 108855840
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108819018
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
CID 108834282
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108856959
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate?
The IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate (CID 108820888) is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate?
The canonical SMILES for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate is CCOC(=O)N(/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1)CCN.
What is the InChIKey of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate?
The InChIKey is MRFXEERXQFOCCZ-QINSGFPZSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-4-25-18(24)22(10-9-19)12-15(11-20)17(23)21-16-7-5-14(6-8-16)13(2)3/h5-8,12-13H,4,9-10,19H2,1-3H3,(H,21,23)/b15-12-.
What are the key properties of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate?
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate has a molecular weight of 344.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate is sourced from PubChem (CID 108820888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).