ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate

C17H21N5O4 — CID 108819018

IUPACethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1)CCN
InChIInChI=1S/C17H21N5O4/c1-3-26-17(25)21(9-8-18)11-13(10-19)16(24)22(12(2)23)15-6-4-14(20)5-7-15/h4-7,11H,3,8-9,18,20H2,1-2H3/b13-11-
InChIKeyRBHMOXLHSIUMDH-QBFSEMIESA-N
MW359.39 g/mol
LogP0.97
Rot. Bonds6

About ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate

ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (PubChem CID 108819018) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
PubChem CID108819018
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Nameethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
SMILESCCOC(=O)N(/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1)CCN
InChIInChI=1S/C17H21N5O4/c1-3-26-17(25)21(9-8-18)11-13(10-19)16(24)22(12(2)23)15-6-4-14(20)5-7-15/h4-7,11H,3,8-9,18,20H2,1-2H3/b13-11-
InChIKeyRBHMOXLHSIUMDH-QBFSEMIESA-N
XLogP0.97
TPSA142.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]carbamate
CID 108820888
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108841343
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108818550
(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818638
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108818802
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
butyl 2-[[(Z)-3-[2-aminoethyl(ethoxycarbonyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856211
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586
ethyl N-(2-aminoethyl)-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]carbamate
CID 108832055

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The IUPAC name of ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate (CID 108819018) is ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate.
What is the SMILES notation for ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The canonical SMILES for ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is CCOC(=O)N(/C=C(/C#N)C(=O)N(C(C)=O)c1ccc(N)cc1)CCN.
What is the InChIKey of ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
The InChIKey is RBHMOXLHSIUMDH-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21N5O4/c1-3-26-17(25)21(9-8-18)11-13(10-19)16(24)22(12(2)23)15-6-4-14(20)5-7-15/h4-7,11H,3,8-9,18,20H2,1-2H3/b13-11-.
What are the key properties of ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate?
ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate has a molecular weight of 359.39 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate is sourced from PubChem (CID 108819018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).