N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide

C20H32N2O3 — CID 100777054

IUPACN-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(OCC)CCCCCC2)cc1C
InChIInChI=1S/C20H32N2O3/c1-4-6-13-24-18-16(3)14-17(15-21-18)22-19(23)20(25-5-2)11-9-7-8-10-12-20/h14-15H,4-13H2,1-3H3,(H,22,23)
InChIKeyYFPJRTOVIVOUNX-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.64
Rot. Bonds8

About N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide

N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide (PubChem CID 100777054) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide
PubChem CID100777054
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC NameN-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(OCC)CCCCCC2)cc1C
InChIInChI=1S/C20H32N2O3/c1-4-6-13-24-18-16(3)14-17(15-21-18)22-19(23)20(25-5-2)11-9-7-8-10-12-20/h14-15H,4-13H2,1-3H3,(H,22,23)
InChIKeyYFPJRTOVIVOUNX-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
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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Related Compounds

1-ethoxy-N-(5-methyl-6-propoxy-3-pyridinyl)cyclohexane-1-carboxamide
CID 100776998
trans-(1R,3S)-N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100777234
N-[6-(2-methoxyethoxy)-5-methyl-3-pyridinyl]-1-propoxycyclohexane-1-carboxamide
CID 100778344
N-(6-butoxy-5-methyl-3-pyridinyl)-1-phenylcyclopentane-1-carboxamide
CID 100769199
1-methyl-N-(5-methyl-6-propoxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 100773790
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100769468
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 100771758
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100769324
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
1-(4-chlorophenyl)-N-[6-(2-ethoxyethoxy)-5-methyl-3-pyridinyl]cyclohexane-1-carboxamide
CID 100771359
N-(6-ethoxy-5-methyl-3-pyridinyl)-1-phenylcyclohexane-1-carboxamide
CID 100770531

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide?
The IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide (CID 100777054) is N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide.
What is the SMILES notation for N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide?
The canonical SMILES for N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide is CCCCOc1ncc(NC(=O)C2(OCC)CCCCCC2)cc1C.
What is the InChIKey of N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide?
The InChIKey is YFPJRTOVIVOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-6-13-24-18-16(3)14-17(15-21-18)22-19(23)20(25-5-2)11-9-7-8-10-12-20/h14-15H,4-13H2,1-3H3,(H,22,23).
What are the key properties of N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide?
N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-5-methyl-3-pyridinyl)-1-ethoxycycloheptane-1-carboxamide is sourced from PubChem (CID 100777054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).