4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate

C26H36N2O6 — CID 122381911

IUPAC4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)OCCCCOC(=O)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H36N2O6/c1-3-5-17-31-23-13-9-21(10-14-23)27-25(29)33-19-7-8-20-34-26(30)28-22-11-15-24(16-12-22)32-18-6-4-2/h9-16H,3-8,17-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyQOSPCYHCEHXPHB-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.62
Rot. Bonds15

About 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate

4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate (PubChem CID 122381911) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
PubChem CID122381911
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)OCCCCOC(=O)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H36N2O6/c1-3-5-17-31-23-13-9-21(10-14-23)27-25(29)33-19-7-8-20-34-26(30)28-22-11-15-24(16-12-22)32-18-6-4-2/h9-16H,3-8,17-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyQOSPCYHCEHXPHB-UHFFFAOYSA-N
XLogP6.62
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
2-[(4-butoxyphenyl)carbamoyloxy]ethyl-triethylazanium chloride
CID 24833405
2-hydroxyethyl N-(4-propoxyphenyl)carbamate
CID 79348792
2-(diethylamino)ethyl N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 24836482
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
dodecyl N-phenylcarbamate
CID 521818
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate?
The IUPAC name of 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate (CID 122381911) is 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate.
What is the SMILES notation for 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate?
The canonical SMILES for 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate is CCCCOc1ccc(NC(=O)OCCCCOC(=O)Nc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate?
The InChIKey is QOSPCYHCEHXPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-3-5-17-31-23-13-9-21(10-14-23)27-25(29)33-19-7-8-20-34-26(30)28-22-11-15-24(16-12-22)32-18-6-4-2/h9-16H,3-8,17-20H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate?
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate has a molecular weight of 472.58 g/mol, XLogP of 6.62, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate is sourced from PubChem (CID 122381911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).