(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C18H26N2O3 — CID 138011625

IUPAC(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCCOc1ccc(CCNC(=O)[C@]23CNC[C@H]2CCOC3)cc1
InChIInChI=1S/C18H26N2O3/c1-2-23-16-5-3-14(4-6-16)7-9-20-17(21)18-12-19-11-15(18)8-10-22-13-18/h3-6,15,19H,2,7-13H2,1H3,(H,20,21)/t15-,18+/m1/s1
InChIKeyADDRHYOSJFNRCT-QAPCUYQASA-N
MW318.42 g/mol
LogP1.37
Rot. Bonds6

About (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138011625) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138011625
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCCOc1ccc(CCNC(=O)[C@]23CNC[C@H]2CCOC3)cc1
InChIInChI=1S/C18H26N2O3/c1-2-23-16-5-3-14(4-6-16)7-9-20-17(21)18-12-19-11-15(18)8-10-22-13-18/h3-6,15,19H,2,7-13H2,1H3,(H,20,21)/t15-,18+/m1/s1
InChIKeyADDRHYOSJFNRCT-QAPCUYQASA-N
XLogP1.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,7aS)-N-propyl-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014885
(3aS,7aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011244
1-[2-(4-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 3856338
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706
N-[2-(4-ethoxyphenyl)ethyl]-3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carboxamide
CID 138011265
(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811809
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119714749
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108884612
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138011625) is (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is CCOc1ccc(CCNC(=O)[C@]23CNC[C@H]2CCOC3)cc1.
What is the InChIKey of (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is ADDRHYOSJFNRCT-QAPCUYQASA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-23-16-5-3-14(4-6-16)7-9-20-17(21)18-12-19-11-15(18)8-10-22-13-18/h3-6,15,19H,2,7-13H2,1H3,(H,20,21)/t15-,18+/m1/s1.
What are the key properties of (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-(4-ethoxyphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138011625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).