N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide

C20H27NO3 — CID 166415627

IUPACN-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(C)c1C)CC1COC2(CCCC2)O1
InChIInChI=1S/C20H27NO3/c1-4-19(22)21(12-17-9-7-8-15(2)16(17)3)13-18-14-23-20(24-18)10-5-6-11-20/h4,7-9,18H,1,5-6,10-14H2,2-3H3
InChIKeyKFEHOYHKTVMCCV-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.50
Rot. Bonds5

About N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide

N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide (PubChem CID 166415627) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
PubChem CID166415627
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(C)c1C)CC1COC2(CCCC2)O1
InChIInChI=1S/C20H27NO3/c1-4-19(22)21(12-17-9-7-8-15(2)16(17)3)13-18-14-23-20(24-18)10-5-6-11-20/h4,7-9,18H,1,5-6,10-14H2,2-3H3
InChIKeyKFEHOYHKTVMCCV-UHFFFAOYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide (CID 166415627) is N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide is C=CC(=O)N(Cc1cccc(C)c1C)CC1COC2(CCCC2)O1.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The InChIKey is KFEHOYHKTVMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-19(22)21(12-17-9-7-8-15(2)16(17)3)13-18-14-23-20(24-18)10-5-6-11-20/h4,7-9,18H,1,5-6,10-14H2,2-3H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166415627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).