[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate

C30H46N2O5 — CID 19886691

IUPAC[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate
SMILESCCCCC(C)CNC(=O)Oc1c(OCC)cc(OC(=O)NCC(C)CCCC)c2c(C)c(C)ccc12
InChIInChI=1S/C30H46N2O5/c1-8-11-13-20(4)18-31-29(33)36-25-17-26(35-10-3)28(24-16-15-22(6)23(7)27(24)25)37-30(34)32-19-21(5)14-12-9-2/h15-17,20-21H,8-14,18-19H2,1-7H3,(H,31,33)(H,32,34)
InChIKeySHJJNXUWVZCHJI-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.68
Rot. Bonds14

About [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate

[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate (PubChem CID 19886691) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate.

Molecular Properties

Compound Name[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate
PubChem CID19886691
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate
SMILESCCCCC(C)CNC(=O)Oc1c(OCC)cc(OC(=O)NCC(C)CCCC)c2c(C)c(C)ccc12
InChIInChI=1S/C30H46N2O5/c1-8-11-13-20(4)18-31-29(33)36-25-17-26(35-10-3)28(24-16-15-22(6)23(7)27(24)25)37-30(34)32-19-21(5)14-12-9-2/h15-17,20-21H,8-14,18-19H2,1-7H3,(H,31,33)(H,32,34)
InChIKeySHJJNXUWVZCHJI-UHFFFAOYSA-N
XLogP7.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(butylcarbamoyloxy)-3-ethoxynaphthalen-1-yl] N-butylcarbamate
CID 19886837
[4-(hexylcarbamoyloxy)-3-propoxynaphthalen-1-yl] N-hexylcarbamate
CID 19886828
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111506228
[4-(butylcarbamoyloxy)-3-phenoxynaphthalen-1-yl] N-butylcarbamate
CID 19886794
dimethyl-[(2S)-2-methyl-3-[(3,4,5-triethoxybenzoyl)amino]propyl]azanium
CID 2216664
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
3,4,5-tris(2-methylhexoxy)benzoic acid
CID 54423516
2-(2-methoxy-3,4-dimethylphenyl)hexanoic acid
CID 103434197
(2,4-diethoxy-6-phenylnaphthalen-1-yl) N-methylcarbamate
CID 19873053
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
(2-ethoxy-4-methoxynaphthalen-1-yl) N-methylcarbamate
CID 19872862
[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate?
The IUPAC name of [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate (CID 19886691) is [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate.
What is the SMILES notation for [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate?
The canonical SMILES for [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate is CCCCC(C)CNC(=O)Oc1c(OCC)cc(OC(=O)NCC(C)CCCC)c2c(C)c(C)ccc12.
What is the InChIKey of [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate?
The InChIKey is SHJJNXUWVZCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-8-11-13-20(4)18-31-29(33)36-25-17-26(35-10-3)28(24-16-15-22(6)23(7)27(24)25)37-30(34)32-19-21(5)14-12-9-2/h15-17,20-21H,8-14,18-19H2,1-7H3,(H,31,33)(H,32,34).
What are the key properties of [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate?
[3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate has a molecular weight of 514.71 g/mol, XLogP of 7.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-7,8-dimethyl-4-(2-methylhexylcarbamoyloxy)naphthalen-1-yl] N-(2-methylhexyl)carbamate is sourced from PubChem (CID 19886691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).