N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide

C27H27NO5 — CID 3149170

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide
SMILESCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO5/c1-19(29)28(16-21-7-9-24-26(14-21)32-17-30-24)12-11-23(13-20-5-3-2-4-6-20)22-8-10-25-27(15-22)33-18-31-25/h2-10,14-15,23H,11-13,16-18H2,1H3
InChIKeyNEEMVQPGLUOCMI-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.91
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide (PubChem CID 3149170) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide
PubChem CID3149170
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide
SMILESCC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO5/c1-19(29)28(16-21-7-9-24-26(14-21)32-17-30-24)12-11-23(13-20-5-3-2-4-6-20)22-8-10-25-27(15-22)33-18-31-25/h2-10,14-15,23H,11-13,16-18H2,1H3
InChIKeyNEEMVQPGLUOCMI-UHFFFAOYSA-N
XLogP4.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 2922076
N-benzyl-N-[3-(4-methoxyphenyl)-4-phenylbutyl]acetamide
CID 2956858
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113055138
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113120031
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
CID 2920302

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide (CID 3149170) is N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide is CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide?
The InChIKey is NEEMVQPGLUOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-19(29)28(16-21-7-9-24-26(14-21)32-17-30-24)12-11-23(13-20-5-3-2-4-6-20)22-8-10-25-27(15-22)33-18-31-25/h2-10,14-15,23H,11-13,16-18H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide has a molecular weight of 445.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]acetamide is sourced from PubChem (CID 3149170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).