cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide

C18H28N2O4 — CID 100777116

IUPACcis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCOC)nc2)CCC[C@H](C)C1
InChIInChI=1S/C18H28N2O4/c1-4-24-18(9-5-6-14(2)12-18)17(21)20-15-7-8-16(19-13-15)23-11-10-22-3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyRTGLMOAYCMKHFZ-KSSFIOAISA-N
MW336.43 g/mol
LogP3.03
Rot. Bonds8

About cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide

cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide (PubChem CID 100777116) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
PubChem CID100777116
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namecis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCOC)nc2)CCC[C@H](C)C1
InChIInChI=1S/C18H28N2O4/c1-4-24-18(9-5-6-14(2)12-18)17(21)20-15-7-8-16(19-13-15)23-11-10-22-3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyRTGLMOAYCMKHFZ-KSSFIOAISA-N
XLogP3.03
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3R)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778483
trans-(1S,3R)-1-ethoxy-N-(6-methoxy-3-pyridinyl)-3-methylcyclohexane-1-carboxamide
CID 100777074
cis-(1S,3S)-1-methoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
CID 100775383
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205965
trans-(1R,3S)-N-(6-ethoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778455
trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778472
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100732389
trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100777234
cis-(1R,3R)-1-ethoxy-N-(4-ethoxy-3-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 100733208

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide (CID 100777116) is cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OCCOC)nc2)CCC[C@H](C)C1.
What is the InChIKey of cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is RTGLMOAYCMKHFZ-KSSFIOAISA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-24-18(9-5-6-14(2)12-18)17(21)20-15-7-8-16(19-13-15)23-11-10-22-3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,20,21)/t14-,18-/m0/s1.
What are the key properties of cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide?
cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-ethoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100777116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).