(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C18H25ClN2O3 — CID 124812295

IUPAC(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N(CCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H25ClN2O3/c1-20(2)18(22)13-11-17-16(7-9-24-17)21(12-13)8-10-23-15-5-3-14(19)4-6-15/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyZKESXOIOSVQTTE-COXVUDFISA-N
MW352.86 g/mol
LogP2.29
Rot. Bonds5

About (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 124812295) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID124812295
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N(CCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H25ClN2O3/c1-20(2)18(22)13-11-17-16(7-9-24-17)21(12-13)8-10-23-15-5-3-14(19)4-6-15/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1
InChIKeyZKESXOIOSVQTTE-COXVUDFISA-N
XLogP2.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aR,6R,7aR)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 98810492
(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97388013
(3aR,6S,7aR)-N,N-dimethyl-4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 131682357
[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 17444810
1-[1-[2-(4-chlorophenoxy)ethyl]piperidin-2-yl]ethanamine;hydrochloride
CID 119911014
1-[2-(4-chlorophenoxy)ethyl]azetidin-3-ol
CID 63091463
1-[2-(4-ethoxyphenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031605
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
cis-(1R,3S)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentane-1-carboxamide
CID 133112044
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974426
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 124812295) is (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CN(C)C(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N(CCOc2ccc(Cl)cc2)C1.
What is the InChIKey of (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is ZKESXOIOSVQTTE-COXVUDFISA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-20(2)18(22)13-11-17-16(7-9-24-17)21(12-13)8-10-23-15-5-3-14(19)4-6-15/h3-6,13,16-17H,7-12H2,1-2H3/t13-,16+,17+/m1/s1.
What are the key properties of (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 352.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 124812295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).