tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane

C35H70N6O5 — CID 158885548

IUPACtert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane
SMILESC.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CN1CCCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.CN1CCCNCC1
InChIInChI=1S/C17H33N3O2.C11H19NO3.C6H14N2.CH4/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20;1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-8-5-2-3-7-4-6-8;/h14-15H,5-13H2,1-4H3,(H,18,21);8H,4-7H2,1-3H3,(H,12,14);7H,2-6H2,1H3;1H4
InChIKeyJDOUSDWSNJSZBZ-UHFFFAOYSA-N
MW654.98 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane

tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane (PubChem CID 158885548) has the molecular formula C35H70N6O5 and a molecular weight of 654.98 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane
PubChem CID158885548
Molecular FormulaC35H70N6O5
Molecular Weight654.98 g/mol
Exact Mass654.54
IUPAC Nametert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane
SMILESC.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CN1CCCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.CN1CCCNCC1
InChIInChI=1S/C17H33N3O2.C11H19NO3.C6H14N2.CH4/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20;1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-8-5-2-3-7-4-6-8;/h14-15H,5-13H2,1-4H3,(H,18,21);8H,4-7H2,1-3H3,(H,12,14);7H,2-6H2,1H3;1H4
InChIKeyJDOUSDWSNJSZBZ-UHFFFAOYSA-N
XLogP5.03
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane with MolForge

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Related Compounds

tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
CID 70920720
tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
CID 159616114
tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
CID 58235997
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
CID 129306101
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
CID 91363143
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane?
The IUPAC name of tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane (CID 158885548) is tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane.
What is the SMILES notation for tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane?
The canonical SMILES for tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane is C.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CN1CCCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.CN1CCCNCC1.
What is the InChIKey of tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane?
The InChIKey is JDOUSDWSNJSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.C11H19NO3.C6H14N2.CH4/c1-17(2,3)22-16(21)18-14-7-5-8-15(13-14)20-10-6-9-19(4)11-12-20;1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-8-5-2-3-7-4-6-8;/h14-15H,5-13H2,1-4H3,(H,18,21);8H,4-7H2,1-3H3,(H,12,14);7H,2-6H2,1H3;1H4.
What are the key properties of tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane?
tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane has a molecular weight of 654.98 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;methane;1-methyl-1,4-diazepane is sourced from PubChem (CID 158885548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).