[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

C27H45NO2 — CID 91523883

IUPAC[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCC(C)(C)c1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H45NO2/c1-10-25(5,6)20-13-14-22(21(17-20)26(7,8)11-2)30-23(29)28-19-27(9)16-12-15-24(3,4)18-27/h13-14,17H,10-12,15-16,18-19H2,1-9H3,(H,28,29)
InChIKeyGIWWYOLRSOHXQI-UHFFFAOYSA-N
MW415.66 g/mol
LogP7.76
Rot. Bonds7

About [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 91523883) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID91523883
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCC(C)(C)c1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H45NO2/c1-10-25(5,6)20-13-14-22(21(17-20)26(7,8)11-2)30-23(29)28-19-27(9)16-12-15-24(3,4)18-27/h13-14,17H,10-12,15-16,18-19H2,1-9H3,(H,28,29)
InChIKeyGIWWYOLRSOHXQI-UHFFFAOYSA-N
XLogP7.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123288733
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123331515
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 91523883) is [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is CCC(C)(C)c1ccc(OC(=O)NCC2(C)CCCC(C)(C)C2)c(C(C)(C)CC)c1.
What is the InChIKey of [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is GIWWYOLRSOHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-10-25(5,6)20-13-14-22(21(17-20)26(7,8)11-2)30-23(29)28-19-27(9)16-12-15-24(3,4)18-27/h13-14,17H,10-12,15-16,18-19H2,1-9H3,(H,28,29).
What are the key properties of [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
[2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 415.66 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-methylbutan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 91523883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).