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

C19H24N4O4 — CID 108856959

IUPACtert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H24N4O4/c1-13(24)14-6-5-7-16(10-14)22-17(25)15(11-21)12-23(9-8-20)18(26)27-19(2,3)4/h5-7,10,12H,8-9,20H2,1-4H3,(H,22,25)/b15-12-
InChIKeySZIARUSIDJTSBF-QINSGFPZSA-N
MW372.43 g/mol
LogP2.43
Rot. Bonds6

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

tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (PubChem CID 108856959) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
PubChem CID108856959
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H24N4O4/c1-13(24)14-6-5-7-16(10-14)22-17(25)15(11-21)12-23(9-8-20)18(26)27-19(2,3)4/h5-7,10,12H,8-9,20H2,1-4H3,(H,22,25)/b15-12-
InChIKeySZIARUSIDJTSBF-QINSGFPZSA-N
XLogP2.43
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.43
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-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]carbamate
CID 108855840
(Z)-N-(3-acetylphenyl)-2-cyano-3-(diethylamino)prop-2-enamide
CID 108856788
(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108856766
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108856767
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108856831
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (CID 108856959) is tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCN)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The InChIKey is SZIARUSIDJTSBF-QINSGFPZSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13(24)14-6-5-7-16(10-14)22-17(25)15(11-21)12-23(9-8-20)18(26)27-19(2,3)4/h5-7,10,12H,8-9,20H2,1-4H3,(H,22,25)/b15-12-.
What are the key properties of tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate has a molecular weight of 372.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is sourced from PubChem (CID 108856959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).