tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate

C19H26N4O4 — CID 108855840

IUPACtert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N4O4/c1-5-26-16-8-6-15(7-9-16)22-17(24)14(12-21)13-23(11-10-20)18(25)27-19(2,3)4/h6-9,13H,5,10-11,20H2,1-4H3,(H,22,24)/b14-13-
InChIKeyDSTGYWZEXZAPEM-YPKPFQOOSA-N
MW374.44 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate (PubChem CID 108855840) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
PubChem CID108855840
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N4O4/c1-5-26-16-8-6-15(7-9-16)22-17(24)14(12-21)13-23(11-10-20)18(25)27-19(2,3)4/h6-9,13H,5,10-11,20H2,1-4H3,(H,22,24)/b14-13-
InChIKeyDSTGYWZEXZAPEM-YPKPFQOOSA-N
XLogP2.63
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.63
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

tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108856959
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855511
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate (CID 108855840) is tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate is CCOc1ccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate?
The InChIKey is DSTGYWZEXZAPEM-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-5-26-16-8-6-15(7-9-16)22-17(24)14(12-21)13-23(11-10-20)18(25)27-19(2,3)4/h6-9,13H,5,10-11,20H2,1-4H3,(H,22,24)/b14-13-.
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate has a molecular weight of 374.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate is sourced from PubChem (CID 108855840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).