tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate

C18H28N2O3 — CID 107252787

IUPACtert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate
SMILESCC(Cc1ccc(O)cc1)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-14(13-15-7-9-16(21)10-8-15)19-11-5-6-12-20-17(22)23-18(2,3)4/h5-10,14,19,21H,11-13H2,1-4H3,(H,20,22)/b6-5+
InChIKeyJVXIAPXOXCGQAW-AATRIKPKSA-N
MW320.43 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate (PubChem CID 107252787) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate
PubChem CID107252787
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate
SMILESCC(Cc1ccc(O)cc1)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-14(13-15-7-9-16(21)10-8-15)19-11-5-6-12-20-17(22)23-18(2,3)4/h5-10,14,19,21H,11-13H2,1-4H3,(H,20,22)/b6-5+
InChIKeyJVXIAPXOXCGQAW-AATRIKPKSA-N
XLogP2.99
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]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

tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
tert-butyl N-[(E)-4-[(3-hydroxy-3-methylbutan-2-yl)amino]but-2-enyl]carbamate
CID 107253172
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[2-[(4-hydroxyphenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 103953855
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[2-formyl-4-(4-hydroxyphenyl)butyl]carbamate
CID 84730927
tert-butyl N-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 174419381
tert-butyl N-[(E)-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]but-2-enyl]carbamate
CID 107253131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate (CID 107252787) is tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate is CC(Cc1ccc(O)cc1)NC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate?
The InChIKey is JVXIAPXOXCGQAW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(13-15-7-9-16(21)10-8-15)19-11-5-6-12-20-17(22)23-18(2,3)4/h5-10,14,19,21H,11-13H2,1-4H3,(H,20,22)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).