tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate

C18H33N3O3 — CID 126816761

IUPACtert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate
SMILESCC(C#N)CN(C)CC1(O)CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33N3O3/c1-14(11-19)12-20(5)13-18(23)9-7-15(8-10-18)21(6)16(22)24-17(2,3)4/h14-15,23H,7-10,12-13H2,1-6H3
InChIKeyVKTDYUXVYOAVOV-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate (PubChem CID 126816761) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate
PubChem CID126816761
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate
SMILESCC(C#N)CN(C)CC1(O)CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33N3O3/c1-14(11-19)12-20(5)13-18(23)9-7-15(8-10-18)21(6)16(22)24-17(2,3)4/h14-15,23H,7-10,12-13H2,1-6H3
InChIKeyVKTDYUXVYOAVOV-UHFFFAOYSA-N
XLogP2.62
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate (CID 126816761) is tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate is CC(C#N)CN(C)CC1(O)CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate?
The InChIKey is VKTDYUXVYOAVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-14(11-19)12-20(5)13-18(23)9-7-15(8-10-18)21(6)16(22)24-17(2,3)4/h14-15,23H,7-10,12-13H2,1-6H3.
What are the key properties of tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate has a molecular weight of 339.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-cyanopropyl(methyl)amino]methyl]-4-hydroxycyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 126816761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).