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

C32H35N3O4 — CID 10414511

IUPAC4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-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)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H35N3O4/c1-3-33(4-2)31(36)22-10-13-25(14-11-22)34(24-8-6-5-7-9-24)28-19-26-15-16-27(20-28)35(26)32(37)23-12-17-29-30(18-23)39-21-38-29/h5-14,17-18,26-28H,3-4,15-16,19-21H2,1-2H3/t26-,27+,28?
InChIKeyLNQWNAMARSQTEL-FITHBNAOSA-N
MW525.65 g/mol
LogP5.87
Rot. Bonds7

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

4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide (PubChem CID 10414511) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
PubChem CID10414511
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-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)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H35N3O4/c1-3-33(4-2)31(36)22-10-13-25(14-11-22)34(24-8-6-5-7-9-24)28-19-26-15-16-27(20-28)35(26)32(37)23-12-17-29-30(18-23)39-21-38-29/h5-14,17-18,26-28H,3-4,15-16,19-21H2,1-2H3/t26-,27+,28?
InChIKeyLNQWNAMARSQTEL-FITHBNAOSA-N
XLogP5.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-Phenylethylcrinasiadine
CID 71452576
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
5-[4-(1,3-Benzodioxol-5-Ylcarbonyl)piperazin-1-Yl]-2,3-Dihydroinden-1-One
CID 137348519
4-[(8-Benzo[1,3]dioxol-5-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-N,N-diethyl-benzamide
CID 10142188
N-(4-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 788810
1,3-benzodioxol-5-yl(2-methyl-2,3-dihydro-1H-indol-1-yl)methanone
CID 2970284
Benzo[1,3]dioxol-5-yl-(3,4-dihydro-2H-quinolin-1-yl)-methanone
CID 648913
Benzodioxolefentanyl
CID 129597846
N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 646586

Frequently Asked Questions

What is the IUPAC name of 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide (CID 10414511) is 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-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-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-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)N3C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
The InChIKey is LNQWNAMARSQTEL-FITHBNAOSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-3-33(4-2)31(36)22-10-13-25(14-11-22)34(24-8-6-5-7-9-24)28-19-26-15-16-27(20-28)35(26)32(37)23-12-17-29-30(18-23)39-21-38-29/h5-14,17-18,26-28H,3-4,15-16,19-21H2,1-2H3/t26-,27+,28?.
What are the key properties of 4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide?
4-(N-[(1R,5S)-8-(1,3-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide has a molecular weight of 525.65 g/mol, XLogP of 5.87, 7 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-benzodioxole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide is sourced from PubChem (CID 10414511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).