tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate

C20H38N2O3 — CID 69197678

IUPACtert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCOC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N2O3/c1-7-14-21(5)15-8-9-16-24-18-12-10-17(11-13-18)22(6)19(23)25-20(2,3)4/h7,17-18H,1,8-16H2,2-6H3
InChIKeyNNDMHVPQUCYMPZ-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate

tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate (PubChem CID 69197678) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
PubChem CID69197678
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Nametert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCOC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N2O3/c1-7-14-21(5)15-8-9-16-24-18-12-10-17(11-13-18)22(6)19(23)25-20(2,3)4/h7,17-18H,1,8-16H2,2-6H3
InChIKeyNNDMHVPQUCYMPZ-UHFFFAOYSA-N
XLogP4.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
CID 69199156
4-acetyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
CID 22568006
tert-butyl N-(3-hept-6-enoxycyclobutyl)-N-methylcarbamate
CID 178156081
(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
CID 69194887
1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
CID 22567913
4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid
CID 22279392
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
methyl-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]carbamic acid
CID 20760582
[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
tert-butyl N-[3-(2-hydroxyethoxy)cyclobutyl]-N-methylcarbamate
CID 138695042
[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
CID 69195620
benzyl N-[4-[6-[2-hydroxyethyl(methyl)amino]hexoxy]cyclohexyl]-N-methylcarbamate
CID 69198867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate (CID 69197678) is tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate is C=CCN(C)CCCCOC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate?
The InChIKey is NNDMHVPQUCYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-7-14-21(5)15-8-9-16-24-18-12-10-17(11-13-18)22(6)19(23)25-20(2,3)4/h7,17-18H,1,8-16H2,2-6H3.
What are the key properties of tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate has a molecular weight of 354.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate is sourced from PubChem (CID 69197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).