3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide

C25H30ClN3O5 — CID 118648793

IUPAC3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide
SMILESCN(C)c1ccc(C(=O)NC[C@]23CO[C@H](Cc4cccc(C(N)=O)c4Cl)[C@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C25H30ClN3O5/c1-24(2)33-21-19(12-16-6-5-7-18(20(16)26)22(27)30)32-14-25(21,34-24)13-28-23(31)15-8-10-17(11-9-15)29(3)4/h5-11,19,21H,12-14H2,1-4H3,(H2,27,30)(H,28,31)/t19-,21-,25+/m1/s1
InChIKeyTZZLFGXKDAXUIP-ZJCBTPCYSA-N
MW487.98 g/mol
LogP2.77
Rot. Bonds7

About 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide

3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide (PubChem CID 118648793) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound Name3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide
PubChem CID118648793
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide
SMILESCN(C)c1ccc(C(=O)NC[C@]23CO[C@H](Cc4cccc(C(N)=O)c4Cl)[C@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C25H30ClN3O5/c1-24(2)33-21-19(12-16-6-5-7-18(20(16)26)22(27)30)32-14-25(21,34-24)13-28-23(31)15-8-10-17(11-9-15)29(3)4/h5-11,19,21H,12-14H2,1-4H3,(H2,27,30)(H,28,31)/t19-,21-,25+/m1/s1
InChIKeyTZZLFGXKDAXUIP-ZJCBTPCYSA-N
XLogP2.77
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
CID 118652009
N-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide
CID 129207221
N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide
CID 118652175
N-[[(3aS,6R,6aR)-2,2-dimethyl-6-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide
CID 118652106
N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide
CID 129207173
4-(dimethylamino)-N-[(2-hydroxyphenyl)methyl]benzamide
CID 110473275
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
CID 159516213
4-(dimethylamino)-N-[2-(hydroxymethyl)phenyl]benzamide
CID 60653502
1-N-[4-(dimethylamino)phenyl]-4-N-(2-ethylphenyl)benzene-1,4-dicarboxamide
CID 109049739
N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide
CID 129207146
4-(dimethylamino)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzamide
CID 65124137

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide?
The IUPAC name of 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide (CID 118648793) is 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide.
What is the SMILES notation for 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide?
The canonical SMILES for 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide is CN(C)c1ccc(C(=O)NC[C@]23CO[C@H](Cc4cccc(C(N)=O)c4Cl)[C@H]2OC(C)(C)O3)cc1.
What is the InChIKey of 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide?
The InChIKey is TZZLFGXKDAXUIP-ZJCBTPCYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-24(2)33-21-19(12-16-6-5-7-18(20(16)26)22(27)30)32-14-25(21,34-24)13-28-23(31)15-8-10-17(11-9-15)29(3)4/h5-11,19,21H,12-14H2,1-4H3,(H2,27,30)(H,28,31)/t19-,21-,25+/m1/s1.
What are the key properties of 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide?
3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide has a molecular weight of 487.98 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6R,6aR)-3a-[[[4-(dimethylamino)benzoyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 118648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).