ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate

C14H24N4O4 — CID 108834282

IUPACethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
SMILESCCOCCCNC(=O)/C(C#N)=C\N(CCN)C(=O)OCC
InChIInChI=1S/C14H24N4O4/c1-3-21-9-5-7-17-13(19)12(10-16)11-18(8-6-15)14(20)22-4-2/h11H,3-9,15H2,1-2H3,(H,17,19)/b12-11-
InChIKeyBLXCVJHUUBNJHK-QXMHVHEDSA-N
MW312.37 g/mol
LogP0.35
Rot. Bonds10

About ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate (PubChem CID 108834282) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
PubChem CID108834282
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nameethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate
SMILESCCOCCCNC(=O)/C(C#N)=C\N(CCN)C(=O)OCC
InChIInChI=1S/C14H24N4O4/c1-3-21-9-5-7-17-13(19)12(10-16)11-18(8-6-15)14(20)22-4-2/h11H,3-9,15H2,1-2H3,(H,17,19)/b12-11-
InChIKeyBLXCVJHUUBNJHK-QXMHVHEDSA-N
XLogP0.35
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.35
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

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888
butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211
ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108841343
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108837091
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
CID 108832055
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833226
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]carbamate
CID 108830944
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate?
The IUPAC name of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate (CID 108834282) is ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate?
The canonical SMILES for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate is CCOCCCNC(=O)/C(C#N)=C\N(CCN)C(=O)OCC.
What is the InChIKey of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate?
The InChIKey is BLXCVJHUUBNJHK-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-3-21-9-5-7-17-13(19)12(10-16)11-18(8-6-15)14(20)22-4-2/h11H,3-9,15H2,1-2H3,(H,17,19)/b12-11-.
What are the key properties of ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate?
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]carbamate is sourced from PubChem (CID 108834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).