[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate

C21H33N3O6 — CID 139198999

IUPAC[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cc(OC(=O)NCCCC)cc(OC(=O)NCCCC)c1
InChIInChI=1S/C21H33N3O6/c1-4-7-10-22-19(25)28-16-13-17(29-20(26)23-11-8-5-2)15-18(14-16)30-21(27)24-12-9-6-3/h13-15H,4-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeySBXJVCQOOOALFM-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.35
Rot. Bonds12

About [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate

[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate (PubChem CID 139198999) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
PubChem CID139198999
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cc(OC(=O)NCCCC)cc(OC(=O)NCCCC)c1
InChIInChI=1S/C21H33N3O6/c1-4-7-10-22-19(25)28-16-13-17(29-20(26)23-11-8-5-2)15-18(14-16)30-21(27)24-12-9-6-3/h13-15H,4-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeySBXJVCQOOOALFM-UHFFFAOYSA-N
XLogP4.35
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-aminophenyl) N-butylcarbamate
CID 126552960
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
(4-isothiocyanatophenyl) N-butylcarbamate
CID 21489009
[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
CID 21422770
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766
(3,5-diphenylphenyl) N-propylcarbamate
CID 44572187
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate?
The IUPAC name of [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate (CID 139198999) is [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate.
What is the SMILES notation for [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate?
The canonical SMILES for [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cc(OC(=O)NCCCC)cc(OC(=O)NCCCC)c1.
What is the InChIKey of [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate?
The InChIKey is SBXJVCQOOOALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-4-7-10-22-19(25)28-16-13-17(29-20(26)23-11-8-5-2)15-18(14-16)30-21(27)24-12-9-6-3/h13-15H,4-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate?
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate has a molecular weight of 423.51 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate is sourced from PubChem (CID 139198999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).