tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate

C16H32N2O3 — CID 107242031

IUPACtert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
SMILESCOC1CCCC(NCCCN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3/c1-16(2,3)21-15(19)18(4)11-7-10-17-13-8-6-9-14(12-13)20-5/h13-14,17H,6-12H2,1-5H3
InChIKeyPLXDVTRKKLSLLG-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate (PubChem CID 107242031) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
PubChem CID107242031
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
SMILESCOC1CCCC(NCCCN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3/c1-16(2,3)21-15(19)18(4)11-7-10-17-13-8-6-9-14(12-13)20-5/h13-14,17H,6-12H2,1-5H3
InChIKeyPLXDVTRKKLSLLG-UHFFFAOYSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.79
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-methyl-N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 103699060
tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
CID 107242227
tert-butyl N-[3-[(1-ethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781266
tert-butyl N-[3-[(1,2-dimethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781210
tert-butyl N-cyclopropyl-N-[3-[(4-methoxycyclohexyl)amino]propyl]carbamate
CID 104530154
ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 113352339
tert-butyl N-methyl-N-[2-[(3-methylcyclopentyl)amino]ethyl]carbamate
CID 103698942
tert-butyl N-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103698952
tert-butyl N-[2-[(3-ethoxycyclobutyl)amino]ethyl]-N-methylcarbamate
CID 103921208
tert-butyl N-[1-[(3-methoxycyclohexyl)amino]-2-methylpropan-2-yl]carbamate
CID 104624820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate (CID 107242031) is tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate is COC1CCCC(NCCCN(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate?
The InChIKey is PLXDVTRKKLSLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-16(2,3)21-15(19)18(4)11-7-10-17-13-8-6-9-14(12-13)20-5/h13-14,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate has a molecular weight of 300.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 107242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).