[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate

C22H28N2O4 — CID 100978382

IUPAC[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(-c2ccc(OC(=O)NCCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-23-21(25)27-19-11-7-17(8-12-19)18-9-13-20(14-10-18)28-22(26)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAAZXWMVZQNGODI-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.13
Rot. Bonds9

About [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate (PubChem CID 100978382) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
PubChem CID100978382
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(-c2ccc(OC(=O)NCCCC)cc2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-23-21(25)27-19-11-7-17(8-12-19)18-9-13-20(14-10-18)28-22(26)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAAZXWMVZQNGODI-UHFFFAOYSA-N
XLogP5.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl) N-butylcarbamate
CID 126552960
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
(4-isothiocyanatophenyl) N-butylcarbamate
CID 21489009
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
2-methylidene-5-[(4-phenylphenoxy)carbonylamino]pentanoic acid
CID 67361371
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769

Frequently Asked Questions

What is the IUPAC name of [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate?
The IUPAC name of [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate (CID 100978382) is [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1ccc(-c2ccc(OC(=O)NCCCC)cc2)cc1.
What is the InChIKey of [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate?
The InChIKey is AAZXWMVZQNGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-15-23-21(25)27-19-11-7-17(8-12-19)18-9-13-20(14-10-18)28-22(26)24-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate?
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate has a molecular weight of 384.48 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 100978382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).