N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide

C22H26N2O4 — CID 11867559

IUPACN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-24(2)17-10-8-16(9-11-17)22(25)23-18-13-27-21-19(14-28-20(18)21)26-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,23,25)/t18-,19+,20+,21+/m0/s1
InChIKeyKIEGSSWZARWXLV-DOIPELPJSA-N
MW382.46 g/mol
LogP2.23
Rot. Bonds6

About N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide

N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide (PubChem CID 11867559) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
PubChem CID11867559
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-24(2)17-10-8-16(9-11-17)22(25)23-18-13-27-21-19(14-28-20(18)21)26-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,23,25)/t18-,19+,20+,21+/m0/s1
InChIKeyKIEGSSWZARWXLV-DOIPELPJSA-N
XLogP2.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide with MolForge

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Related Compounds

[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
2-(Benzylamino)-2-oxoethyl 4-(acetylamino)benzoate
CID 2429104
Ethyl 4-({oxo[(tetrahydro-2-furanylmethyl)amino]acetyl}amino)benzoate
CID 2870693
Propyl 4-({oxo[(tetrahydro-2-furanylmethyl)amino]acetyl}amino)benzoate
CID 3122904
[2-Oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate
CID 4101936
(2-Anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
2-(diethylamino)ethyl 4-[(N-benzoylglycyl)amino]benzoate
CID 16188854
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate
CID 45487253
[2-Hydroxy-3-(propan-2-ylamino)propyl] 4-acetamidobenzoate
CID 20240658
[2-Oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate
CID 2102769
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 2412015

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide (CID 11867559) is N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1.
What is the InChIKey of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The InChIKey is KIEGSSWZARWXLV-DOIPELPJSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-24(2)17-10-8-16(9-11-17)22(25)23-18-13-27-21-19(14-28-20(18)21)26-12-15-6-4-3-5-7-15/h3-11,18-21H,12-14H2,1-2H3,(H,23,25)/t18-,19+,20+,21+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 11867559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).