3,3-diethoxypropyl N-benzyl-N-methylcarbamate

C16H25NO4 — CID 91254512

IUPAC3,3-diethoxypropyl N-benzyl-N-methylcarbamate
SMILESCCOC(CCOC(=O)N(C)Cc1ccccc1)OCC
InChIInChI=1S/C16H25NO4/c1-4-19-15(20-5-2)11-12-21-16(18)17(3)13-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3
InChIKeyHBOZSOHWTPMHFK-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.04
Rot. Bonds9

About 3,3-diethoxypropyl N-benzyl-N-methylcarbamate

3,3-diethoxypropyl N-benzyl-N-methylcarbamate (PubChem CID 91254512) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3,3-diethoxypropyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name3,3-diethoxypropyl N-benzyl-N-methylcarbamate
PubChem CID91254512
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3,3-diethoxypropyl N-benzyl-N-methylcarbamate
SMILESCCOC(CCOC(=O)N(C)Cc1ccccc1)OCC
InChIInChI=1S/C16H25NO4/c1-4-19-15(20-5-2)11-12-21-16(18)17(3)13-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3
InChIKeyHBOZSOHWTPMHFK-UHFFFAOYSA-N
XLogP3.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Encyprate
CID 17298
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
ethyl N-benzhydryl-N-methylcarbamate
CID 10778396
Ammonium, benzyldiethyl(2-hydroxyethyl)-, bromide, dibutylcarbamate
CID 57836
Ethyl dibenzylcarbamate
CID 234958
Carbamic acid, methyl(phenylmethyl)-, methyl ester
CID 11008509
Prop-2-en-1-yl benzyl(ethyl)carbamate
CID 19771333
ethyl N-benzyl-N-cyanocarbamate
CID 15268288
Ethyl benzyl(methyl)carbamate
CID 248126
tert-butyl N-benzyl-N-(prop-2-en-1-yl)carbamate
CID 10399734
Methylbenzylcarbamic acid tert-butyl ester
CID 10922066

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropyl N-benzyl-N-methylcarbamate?
The IUPAC name of 3,3-diethoxypropyl N-benzyl-N-methylcarbamate (CID 91254512) is 3,3-diethoxypropyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for 3,3-diethoxypropyl N-benzyl-N-methylcarbamate?
The canonical SMILES for 3,3-diethoxypropyl N-benzyl-N-methylcarbamate is CCOC(CCOC(=O)N(C)Cc1ccccc1)OCC.
What is the InChIKey of 3,3-diethoxypropyl N-benzyl-N-methylcarbamate?
The InChIKey is HBOZSOHWTPMHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-19-15(20-5-2)11-12-21-16(18)17(3)13-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3.
What are the key properties of 3,3-diethoxypropyl N-benzyl-N-methylcarbamate?
3,3-diethoxypropyl N-benzyl-N-methylcarbamate has a molecular weight of 295.38 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 91254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).