3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

C25H32N2O4 — CID 155521639

IUPAC3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIInChI=1S/C25H32N2O4/c1-29-23-11-10-19(17-24(23)30-2)7-6-16-31-25(28)27(21-8-4-3-5-9-21)22-18-26-14-12-20(22)13-15-26/h3-5,8-11,17,20,22H,6-7,12-16,18H2,1-2H3
InChIKeyMMSLNHRRTRWHIB-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.37
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155521639) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155521639
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIInChI=1S/C25H32N2O4/c1-29-23-11-10-19(17-24(23)30-2)7-6-16-31-25(28)27(21-8-4-3-5-9-21)22-18-26-14-12-20(22)13-15-26/h3-5,8-11,17,20,22H,6-7,12-16,18H2,1-2H3
InChIKeyMMSLNHRRTRWHIB-UHFFFAOYSA-N
XLogP4.37
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155524478
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
CID 118513242
2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 45222340
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
2-(3,4-dimethoxyphenyl)ethyl N-(3-aminopropyl)-N-tert-butylcarbamate
CID 91263870
3-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45199254
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 28633693
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92675555

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155521639) is 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is MMSLNHRRTRWHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-29-23-11-10-19(17-24(23)30-2)7-6-16-31-25(28)27(21-8-4-3-5-9-21)22-18-26-14-12-20(22)13-15-26/h3-5,8-11,17,20,22H,6-7,12-16,18H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 424.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155521639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).