tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate

C18H28N2O2 — CID 107253277

IUPACtert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
SMILESCc1cccc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-14-9-8-10-16(13-14)15(2)19-11-6-7-12-20-17(21)22-18(3,4)5/h6-10,13,15,19H,11-12H2,1-5H3,(H,20,21)/b7-6+
InChIKeyOWEQURXKDFSBSM-VOTSOKGWSA-N
MW304.43 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate (PubChem CID 107253277) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
PubChem CID107253277
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
SMILESCc1cccc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-14-9-8-10-16(13-14)15(2)19-11-6-7-12-20-17(21)22-18(3,4)5/h6-10,13,15,19H,11-12H2,1-5H3,(H,20,21)/b7-6+
InChIKeyOWEQURXKDFSBSM-VOTSOKGWSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzylcarbamate
CID 75801
(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
Methyl 3-{[(methoxycarbonyl)amino]methyl}benzylcarbamate
CID 756957
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
Carbamic acid, N,N'-(1,3-phenylenebis(1-methylethylidene))bis-, C,C'-dimethyl ester
CID 3086315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate (CID 107253277) is tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate is Cc1cccc(C(C)NC/C=C/CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate?
The InChIKey is OWEQURXKDFSBSM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-9-8-10-16(13-14)15(2)19-11-6-7-12-20-17(21)22-18(3,4)5/h6-10,13,15,19H,11-12H2,1-5H3,(H,20,21)/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).