benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate

C28H41NO5 — CID 11454242

IUPACbenzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCOC(CN(CCCCCCOCCCCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C28H41NO5/c1-31-27(32-2)23-29(28(30)34-24-26-18-9-6-10-19-26)20-12-3-4-13-21-33-22-14-11-17-25-15-7-5-8-16-25/h5-10,15-16,18-19,27H,3-4,11-14,17,20-24H2,1-2H3
InChIKeyNHZPWFUYBUSPHT-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.84
Rot. Bonds18

About benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate

benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 11454242) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID11454242
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Namebenzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCOC(CN(CCCCCCOCCCCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C28H41NO5/c1-31-27(32-2)23-29(28(30)34-24-26-18-9-6-10-19-26)20-12-3-4-13-21-33-22-14-11-17-25-15-7-5-8-16-25/h5-10,15-16,18-19,27H,3-4,11-14,17,20-24H2,1-2H3
InChIKeyNHZPWFUYBUSPHT-UHFFFAOYSA-N
XLogP5.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 11454242) is benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate is COC(CN(CCCCCCOCCCCc1ccccc1)C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is NHZPWFUYBUSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5/c1-31-27(32-2)23-29(28(30)34-24-26-18-9-6-10-19-26)20-12-3-4-13-21-33-22-14-11-17-25-15-7-5-8-16-25/h5-10,15-16,18-19,27H,3-4,11-14,17,20-24H2,1-2H3.
What are the key properties of benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate?
benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 5.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-dimethoxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 11454242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).