trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

C20H32N2O3 — CID 100777234

IUPACtrans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)cc1C
InChIInChI=1S/C20H32N2O3/c1-5-7-11-24-18-16(4)12-17(14-21-18)22-19(23)20(25-6-2)10-8-9-15(3)13-20/h12,14-15H,5-11,13H2,1-4H3,(H,22,23)/t15-,20+/m0/s1
InChIKeyKEWSYRCRBPPVQB-MGPUTAFESA-N
MW348.49 g/mol
LogP4.49
Rot. Bonds8

About trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100777234) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100777234
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametrans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)cc1C
InChIInChI=1S/C20H32N2O3/c1-5-7-11-24-18-16(4)12-17(14-21-18)22-19(23)20(25-6-2)10-8-9-15(3)13-20/h12,14-15H,5-11,13H2,1-4H3,(H,22,23)/t15-,20+/m0/s1
InChIKeyKEWSYRCRBPPVQB-MGPUTAFESA-N
XLogP4.49
TPSA60.45 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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100777234) is trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCCCOc1ncc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)cc1C.
What is the InChIKey of trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is KEWSYRCRBPPVQB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-7-11-24-18-16(4)12-17(14-21-18)22-19(23)20(25-6-2)10-8-9-15(3)13-20/h12,14-15H,5-11,13H2,1-4H3,(H,22,23)/t15-,20+/m0/s1.
What are the key properties of trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100777234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).