4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide

C32H37N3O3 — CID 101062548

IUPAC4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H37N3O3/c1-3-33(4-2)32(36)24-11-13-26(14-12-24)35(25-8-6-5-7-9-25)29-19-27-15-16-28(20-29)34(27)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,27-29H,3-4,15-16,19-22H2,1-2H3/t27-,28+,29?
InChIKeyZJCXPNCYBNESPA-ULJKERAFSA-N
MW511.67 g/mol
LogP6.23
Rot. Bonds8

About 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide

4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide (PubChem CID 101062548) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
PubChem CID101062548
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H37N3O3/c1-3-33(4-2)32(36)24-11-13-26(14-12-24)35(25-8-6-5-7-9-25)29-19-27-15-16-28(20-29)34(27)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,27-29H,3-4,15-16,19-22H2,1-2H3/t27-,28+,29?
InChIKeyZJCXPNCYBNESPA-ULJKERAFSA-N
XLogP6.23
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(N-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)anilino)-N,N-diethylbenzamide
CID 10139424
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N,N-diethyl-4-(N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfanylanilino)benzamide;hydrochloride
CID 70214607
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
CID 45144948
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
CID 109174358
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
CID 45144928
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 11306169
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771

Frequently Asked Questions

What is the IUPAC name of 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide (CID 101062548) is 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The InChIKey is ZJCXPNCYBNESPA-ULJKERAFSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-33(4-2)32(36)24-11-13-26(14-12-24)35(25-8-6-5-7-9-25)29-19-27-15-16-28(20-29)34(27)21-23-10-17-30-31(18-23)38-22-37-30/h5-14,17-18,27-29H,3-4,15-16,19-22H2,1-2H3/t27-,28+,29?.
What are the key properties of 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide has a molecular weight of 511.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide is sourced from PubChem (CID 101062548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).