4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

C21H33NO2 — CID 123451192

IUPAC4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CCCC(C)(CNC(=O)OCCCCc2ccccc2)C1
InChIInChI=1S/C21H33NO2/c1-20(2)13-9-14-21(3,16-20)17-22-19(23)24-15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H,22,23)
InChIKeyWVNMDMRLGDFRJS-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.34
Rot. Bonds7

About 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate

4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 123451192) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID123451192
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CCCC(C)(CNC(=O)OCCCCc2ccccc2)C1
InChIInChI=1S/C21H33NO2/c1-20(2)13-9-14-21(3,16-20)17-22-19(23)24-15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H,22,23)
InChIKeyWVNMDMRLGDFRJS-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-nonylphenyl) N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123331515
decyl N-(4-phenylbutyl)carbamate
CID 101211373
butyl N-(5-phenylpentyl)carbamate
CID 69404409
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 159485794
3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 158775036
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
3-phenylpropyl N-(2-cyclopentylethyl)carbamate
CID 54331746

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 123451192) is 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is CC1(C)CCCC(C)(CNC(=O)OCCCCc2ccccc2)C1.
What is the InChIKey of 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is WVNMDMRLGDFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-20(2)13-9-14-21(3,16-20)17-22-19(23)24-15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H,22,23).
What are the key properties of 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate?
4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 331.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 123451192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).