trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide

C39H46N4O6 — CID 161089526

IUPACtrans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCOc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1.CCOc1ccc([C@H](COC)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C20H24N2O3.C19H22N2O3/c1-3-25-19-10-9-15(12-21-19)18(13-24-2)22-20(23)17-11-16(17)14-7-5-4-6-8-14;1-2-24-18-9-8-14(11-20-18)17(12-22)21-19(23)16-10-15(16)13-6-4-3-5-7-13/h4-10,12,16-18H,3,11,13H2,1-2H3,(H,22,23);3-9,11,15-17,22H,2,10,12H2,1H3,(H,21,23)/t16-,17+,18+;15-,16+,17+/m11/s1
InChIKeyUGZFTUWNBGNNRP-LSYRNUKJSA-N
MW666.82 g/mol
LogP5.52
Rot. Bonds15

About trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 161089526) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID161089526
Molecular FormulaC39H46N4O6
Molecular Weight666.82 g/mol
Exact Mass666.34
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCOc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1.CCOc1ccc([C@H](COC)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C20H24N2O3.C19H22N2O3/c1-3-25-19-10-9-15(12-21-19)18(13-24-2)22-20(23)17-11-16(17)14-7-5-4-6-8-14;1-2-24-18-9-8-14(11-20-18)17(12-22)21-19(23)16-10-15(16)13-6-4-3-5-7-13/h4-10,12,16-18H,3,11,13H2,1-2H3,(H,22,23);3-9,11,15-17,22H,2,10,12H2,1H3,(H,21,23)/t16-,17+,18+;15-,16+,17+/m11/s1
InChIKeyUGZFTUWNBGNNRP-LSYRNUKJSA-N
XLogP5.52
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-N-[2-methoxy-1-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 135320702
N-[2-methoxy-1-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 123567569
trans-(1S,2S)-N-[(1S)-1-[6-(2-oxoethoxy)-3-pyridinyl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 89367782
(2R)-2-(decylamino)-2-(6-propoxy-3-pyridinyl)ethanol;trans-(1S,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 158206098
N-(3-chloro-4-methoxybutyl)-2-phenylcyclopropane-1-carboxamide
CID 106244224
2-[[5-[(1S)-1-aminoethyl]-2-pyridinyl]oxy]ethanol;trans-(1S,2S)-N-[(1S)-1-[6-(cyanomethoxy)-3-pyridinyl]ethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1S)-1-[6-(2-hydroxyethoxy)-3-pyridinyl]ethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1S)-1-[6-(2-oxoethoxy)-3-pyridinyl]ethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 159251558
methyl (2R)-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]-2-pyridin-3-ylacetate
CID 97260167
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983
trans-(1S,2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 72947289
N-[1-(6-cyano-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 78034986
trans-(1S,2S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]-2-phenylcyclopropane-1-carboxamide
CID 96568567
(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide (CID 161089526) is trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide is CCOc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1.CCOc1ccc([C@H](COC)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is UGZFTUWNBGNNRP-LSYRNUKJSA-N. The full InChI is InChI=1S/C20H24N2O3.C19H22N2O3/c1-3-25-19-10-9-15(12-21-19)18(13-24-2)22-20(23)17-11-16(17)14-7-5-4-6-8-14;1-2-24-18-9-8-14(11-20-18)17(12-22)21-19(23)16-10-15(16)13-6-4-3-5-7-13/h4-10,12,16-18H,3,11,13H2,1-2H3,(H,22,23);3-9,11,15-17,22H,2,10,12H2,1H3,(H,21,23)/t16-,17+,18+;15-,16+,17+/m11/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 666.82 g/mol, XLogP of 5.52, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[(1R)-1-(6-ethoxy-3-pyridinyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).