[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate

C23H44N2O4 — CID 163981731

IUPAC[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N)CC(C)(CNC(=O)OC(C)(C)CCCCOC(C)(C)CC=O)C1
InChIInChI=1S/C23H44N2O4/c1-20(2)14-18(24)15-23(7,16-20)17-25-19(27)29-22(5,6)10-8-9-13-28-21(3,4)11-12-26/h12,18H,8-11,13-17,24H2,1-7H3,(H,25,27)
InChIKeySYZMRVCLKTUJDI-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.59
Rot. Bonds11

About [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate

[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 163981731) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID163981731
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N)CC(C)(CNC(=O)OC(C)(C)CCCCOC(C)(C)CC=O)C1
InChIInChI=1S/C23H44N2O4/c1-20(2)14-18(24)15-23(7,16-20)17-25-19(27)29-22(5,6)10-8-9-13-28-21(3,4)11-12-26/h12,18H,8-11,13-17,24H2,1-7H3,(H,25,27)
InChIKeySYZMRVCLKTUJDI-UHFFFAOYSA-N
XLogP4.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
(5-amino-1,3,3-trimethylcyclohexyl)methylcarbamic acid
CID 70316009
3-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]propanoic acid
CID 56842384
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;dimethyl (Z)-but-2-enedioate
CID 6442112
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
(4-hydroxy-2-methylbutan-2-yl) N-(3,3,5,5-tetramethylcyclohexyl)carbamate
CID 163270059
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-methylhexan-2-yl N-(2-oxoethyl)carbamate
CID 138646437

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 163981731) is [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate is CC1(C)CC(N)CC(C)(CNC(=O)OC(C)(C)CCCCOC(C)(C)CC=O)C1.
What is the InChIKey of [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is SYZMRVCLKTUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O4/c1-20(2)14-18(24)15-23(7,16-20)17-25-19(27)29-22(5,6)10-8-9-13-28-21(3,4)11-12-26/h12,18H,8-11,13-17,24H2,1-7H3,(H,25,27).
What are the key properties of [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate?
[2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 412.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(2-methyl-4-oxobutan-2-yl)oxyhexan-2-yl] N-[(5-amino-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 163981731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).