tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate

C24H34N4O3 — CID 108848390

IUPACtert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate
SMILESCCC(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H34N4O3/c1-5-21(19-11-10-17-8-6-7-9-18(17)14-19)27-22(29)20(15-26)16-28(13-12-25)23(30)31-24(2,3)4/h10-11,14,16,21H,5-9,12-13,25H2,1-4H3,(H,27,29)/b20-16-
InChIKeyVWYARAMKGHTJIF-SILNSSARSA-N
MW426.56 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate (PubChem CID 108848390) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate
PubChem CID108848390
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate
SMILESCCC(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H34N4O3/c1-5-21(19-11-10-17-8-6-7-9-18(17)14-19)27-22(29)20(15-26)16-28(13-12-25)23(30)31-24(2,3)4/h10-11,14,16,21H,5-9,12-13,25H2,1-4H3,(H,27,29)/b20-16-
InChIKeyVWYARAMKGHTJIF-SILNSSARSA-N
XLogP3.74
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.74
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'}

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Related Compounds

(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848275
(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848212
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
methyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzoate
CID 108848119
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108848387
(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256
dimethyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108848204
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848165
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848134
tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
CID 108855840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate (CID 108848390) is tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate is CCC(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1ccc2c(c1)CCCC2.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate?
The InChIKey is VWYARAMKGHTJIF-SILNSSARSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-21(19-11-10-17-8-6-7-9-18(17)14-19)27-22(29)20(15-26)16-28(13-12-25)23(30)31-24(2,3)4/h10-11,14,16,21H,5-9,12-13,25H2,1-4H3,(H,27,29)/b20-16-.
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]carbamate is sourced from PubChem (CID 108848390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).