2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate

C16H23NO6 — CID 21478970

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
SMILESCOc1ccc(CCNC(=O)OC(C)(C)OC(C)=O)cc1OC
InChIInChI=1S/C16H23NO6/c1-11(18)22-16(2,3)23-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19)
InChIKeyPQIZQQOEOOTLHF-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.27
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate (PubChem CID 21478970) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
PubChem CID21478970
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
SMILESCOc1ccc(CCNC(=O)OC(C)(C)OC(C)=O)cc1OC
InChIInChI=1S/C16H23NO6/c1-11(18)22-16(2,3)23-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19)
InChIKeyPQIZQQOEOOTLHF-UHFFFAOYSA-N
XLogP2.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 71964880
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate (CID 21478970) is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate is COc1ccc(CCNC(=O)OC(C)(C)OC(C)=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate?
The InChIKey is PQIZQQOEOOTLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-11(18)22-16(2,3)23-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate?
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate has a molecular weight of 325.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate is sourced from PubChem (CID 21478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).