tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate

C23H38N2O2 — CID 167046262

IUPACtert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate
SMILESC#CNC1CCC(/C=C/CC2CCC(N(C)C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H38N2O2/c1-6-24-20-14-10-18(11-15-20)8-7-9-19-12-16-21(17-13-19)25(5)22(26)27-23(2,3)4/h1,7-8,18-21,24H,9-17H2,2-5H3/b8-7+
InChIKeyBUOODJZILJJIDW-BQYQJAHWSA-N
MW374.57 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate (PubChem CID 167046262) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate
PubChem CID167046262
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Nametert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate
SMILESC#CNC1CCC(/C=C/CC2CCC(N(C)C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H38N2O2/c1-6-24-20-14-10-18(11-15-20)8-7-9-19-12-16-21(17-13-19)25(5)22(26)27-23(2,3)4/h1,7-8,18-21,24H,9-17H2,2-5H3/b8-7+
InChIKeyBUOODJZILJJIDW-BQYQJAHWSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate
CID 11012323
tert-butyl N-[(E)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate
CID 14012613
tert-butyl N-[(E)-1-cyclohexyl-5-methylhex-3-en-2-yl]carbamate
CID 14212989
tert-butyl N-[(E)-1-cyclohexyl-7-methyloct-3-en-2-yl]carbamate
CID 14212992
2(S)-t-Butyloxycarbonylamino-1-cyclohexyl-6-methylhept-3-ene
CID 53845728
tert-butyl N-[(2S)-1-cyclohexyl-5-methylhex-3-en-2-yl]carbamate
CID 53929490
tert-butyl N-[(2S)-1-cyclohexyl-7-methyloct-3-en-2-yl]carbamate
CID 53954916
tert-butyl N-(1-cyclohexyl-6-methylhept-3-enyl)carbamate
CID 54346396
tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate
CID 57265077
tert-butyl N-[4-[(E)-3-methylpent-2-enyl]cyclohexyl]carbamate
CID 68303184
t-butyl trans-4-[(E)-1-butenyl]cyclohexyl-carbamate
CID 68459695
tert-butyl N-(4-but-1-enylcyclohexyl)carbamate
CID 68459698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate (CID 167046262) is tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate is C#CNC1CCC(/C=C/CC2CCC(N(C)C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is BUOODJZILJJIDW-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-6-24-20-14-10-18(11-15-20)8-7-9-19-12-16-21(17-13-19)25(5)22(26)27-23(2,3)4/h1,7-8,18-21,24H,9-17H2,2-5H3/b8-7+.
What are the key properties of tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 374.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-3-[4-(ethynylamino)cyclohexyl]prop-2-enyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 167046262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).