trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C20H32N2O3 — CID 100732389

IUPACtrans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCN(C)C)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C20H32N2O3/c1-5-25-20(12-6-7-16(2)15-20)19(23)21-17-8-10-18(11-9-17)24-14-13-22(3)4/h8-11,16H,5-7,12-15H2,1-4H3,(H,21,23)/t16-,20+/m1/s1
InChIKeyLFLBFALXLKGSKE-UZLBHIALSA-N
MW348.49 g/mol
LogP3.55
Rot. Bonds8

About trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100732389) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100732389
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametrans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCN(C)C)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C20H32N2O3/c1-5-25-20(12-6-7-16(2)15-20)19(23)21-17-8-10-18(11-9-17)24-14-13-22(3)4/h8-11,16H,5-7,12-15H2,1-4H3,(H,21,23)/t16-,20+/m1/s1
InChIKeyLFLBFALXLKGSKE-UZLBHIALSA-N
XLogP3.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(diethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246817
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706109
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246824
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-ethoxycyclopentane-1-carboxamide
CID 100729763
N-(4-cyclopentyloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246808
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100732921
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100732660
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100730652
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706082

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100732389) is trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OCCN(C)C)cc2)CCC[C@@H](C)C1.
What is the InChIKey of trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is LFLBFALXLKGSKE-UZLBHIALSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-25-20(12-6-7-16(2)15-20)19(23)21-17-8-10-18(11-9-17)24-14-13-22(3)4/h8-11,16H,5-7,12-15H2,1-4H3,(H,21,23)/t16-,20+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100732389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).