N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide

C19H27NO3 — CID 4009241

IUPACN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide
SMILESCC(C)C1OC(c2cccc(NC(=O)C3CC3)c2)OCC1(C)C
InChIInChI=1S/C19H27NO3/c1-12(2)16-19(3,4)11-22-18(23-16)14-6-5-7-15(10-14)20-17(21)13-8-9-13/h5-7,10,12-13,16,18H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyDEVCZLMVNZTDTN-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.13
Rot. Bonds4

About N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide

N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide (PubChem CID 4009241) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide
PubChem CID4009241
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC NameN-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide
SMILESCC(C)C1OC(c2cccc(NC(=O)C3CC3)c2)OCC1(C)C
InChIInChI=1S/C19H27NO3/c1-12(2)16-19(3,4)11-22-18(23-16)14-6-5-7-15(10-14)20-17(21)13-8-9-13/h5-7,10,12-13,16,18H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyDEVCZLMVNZTDTN-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide (CID 4009241) is N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide is CC(C)C1OC(c2cccc(NC(=O)C3CC3)c2)OCC1(C)C.
What is the InChIKey of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide?
The InChIKey is DEVCZLMVNZTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)16-19(3,4)11-22-18(23-16)14-6-5-7-15(10-14)20-17(21)13-8-9-13/h5-7,10,12-13,16,18H,8-9,11H2,1-4H3,(H,20,21).
What are the key properties of N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide?
N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide has a molecular weight of 317.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 4009241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).