tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate

C17H22ClN5O3 — CID 108859938

IUPACtert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-17(2,3)26-16(25)22-7-6-21-10-11(9-19)15(24)23-14-5-4-12(20)8-13(14)18/h4-5,8,10,21H,6-7,20H2,1-3H3,(H,22,25)(H,23,24)/b11-10-
InChIKeyJOMDDEAJBDIIIG-KHPPLWFESA-N
MW379.85 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate (PubChem CID 108859938) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
PubChem CID108859938
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-17(2,3)26-16(25)22-7-6-21-10-11(9-19)15(24)23-14-5-4-12(20)8-13(14)18/h4-5,8,10,21H,6-7,20H2,1-3H3,(H,22,25)(H,23,24)/b11-10-
InChIKeyJOMDDEAJBDIIIG-KHPPLWFESA-N
XLogP2.38
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]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

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108859589
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
tert-butyl N-[2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108852111
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108833172
(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
CID 108859647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate (CID 108859938) is tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate?
The InChIKey is JOMDDEAJBDIIIG-KHPPLWFESA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-17(2,3)26-16(25)22-7-6-21-10-11(9-19)15(24)23-14-5-4-12(20)8-13(14)18/h4-5,8,10,21H,6-7,20H2,1-3H3,(H,22,25)(H,23,24)/b11-10-.
What are the key properties of tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate has a molecular weight of 379.85 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(Z)-3-(4-amino-2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108859938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).