tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate

C18H36N2O2S — CID 107251907

IUPACtert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
SMILESCSCCCNCCN(C(=O)OC(C)(C)C)C1CCCCCC1
InChIInChI=1S/C18H36N2O2S/c1-18(2,3)22-17(21)20(14-13-19-12-9-15-23-4)16-10-7-5-6-8-11-16/h16,19H,5-15H2,1-4H3
InChIKeyNIKJQNRAQIINCG-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate

tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate (PubChem CID 107251907) has the molecular formula C18H36N2O2S and a molecular weight of 344.57 g/mol. Its IUPAC name is tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
PubChem CID107251907
Molecular FormulaC18H36N2O2S
Molecular Weight344.57 g/mol
Exact Mass344.25
IUPAC Nametert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
SMILESCSCCCNCCN(C(=O)OC(C)(C)C)C1CCCCCC1
InChIInChI=1S/C18H36N2O2S/c1-18(2,3)22-17(21)20(14-13-19-12-9-15-23-4)16-10-7-5-6-8-11-16/h16,19H,5-15H2,1-4H3
InChIKeyNIKJQNRAQIINCG-UHFFFAOYSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107246302
tert-butyl N-cycloheptyl-N-[2-(pentan-3-ylamino)ethyl]carbamate
CID 107251904
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate
CID 58676250
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-cyclopropyl-N-[2-(2,2-dimethoxyethylamino)ethyl]carbamate
CID 107246428
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
tert-butyl N-[2-(1-cyclopentylethylamino)ethyl]-N-cyclopropylcarbamate
CID 107246341
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
tert-butyl N-[2-[acetyl(cycloheptyl)amino]ethyl]carbamate
CID 113056745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate (CID 107251907) is tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate is CSCCCNCCN(C(=O)OC(C)(C)C)C1CCCCCC1.
What is the InChIKey of tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The InChIKey is NIKJQNRAQIINCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S/c1-18(2,3)22-17(21)20(14-13-19-12-9-15-23-4)16-10-7-5-6-8-11-16/h16,19H,5-15H2,1-4H3.
What are the key properties of tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate has a molecular weight of 344.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate is sourced from PubChem (CID 107251907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).