3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide

C20H31NO3 — CID 110369819

IUPAC3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide
SMILESCC1(CCNC(=O)CCc2ccc(C(C)(C)C)cc2)OCCCO1
InChIInChI=1S/C20H31NO3/c1-19(2,3)17-9-6-16(7-10-17)8-11-18(22)21-13-12-20(4)23-14-5-15-24-20/h6-7,9-10H,5,8,11-15H2,1-4H3,(H,21,22)
InChIKeyOWTPTVNJFCYUSB-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.58
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide

3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide (PubChem CID 110369819) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide
PubChem CID110369819
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide
SMILESCC1(CCNC(=O)CCc2ccc(C(C)(C)C)cc2)OCCCO1
InChIInChI=1S/C20H31NO3/c1-19(2,3)17-9-6-16(7-10-17)8-11-18(22)21-13-12-20(4)23-14-5-15-24-20/h6-7,9-10H,5,8,11-15H2,1-4H3,(H,21,22)
InChIKeyOWTPTVNJFCYUSB-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[3-[3-(4-tert-butylphenyl)propylamino]-3-oxopropyl]-N,N-dimethylbenzamide
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3-(4-tert-butylphenyl)-N-(pyrrolidin-2-ylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide (CID 110369819) is 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide is CC1(CCNC(=O)CCc2ccc(C(C)(C)C)cc2)OCCCO1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide?
The InChIKey is OWTPTVNJFCYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,3)17-9-6-16(7-10-17)8-11-18(22)21-13-12-20(4)23-14-5-15-24-20/h6-7,9-10H,5,8,11-15H2,1-4H3,(H,21,22).
What are the key properties of 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide?
3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide has a molecular weight of 333.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]propanamide is sourced from PubChem (CID 110369819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).