N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide

C24H31NO4 — CID 110621403

IUPACN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
SMILESCOc1ccc(C2(CNC(=O)CC(C)c3ccccc3)CCOCC2)cc1OC
InChIInChI=1S/C24H31NO4/c1-18(19-7-5-4-6-8-19)15-23(26)25-17-24(11-13-29-14-12-24)20-9-10-21(27-2)22(16-20)28-3/h4-10,16,18H,11-15,17H2,1-3H3,(H,25,26)
InChIKeyNYOWMSMAFDENEF-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.06
Rot. Bonds8

About N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide

N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide (PubChem CID 110621403) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
PubChem CID110621403
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
SMILESCOc1ccc(C2(CNC(=O)CC(C)c3ccccc3)CCOCC2)cc1OC
InChIInChI=1S/C24H31NO4/c1-18(19-7-5-4-6-8-19)15-23(26)25-17-24(11-13-29-14-12-24)20-9-10-21(27-2)22(16-20)28-3/h4-10,16,18H,11-15,17H2,1-3H3,(H,25,26)
InChIKeyNYOWMSMAFDENEF-UHFFFAOYSA-N
XLogP4.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide (CID 110621403) is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide is COc1ccc(C2(CNC(=O)CC(C)c3ccccc3)CCOCC2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide?
The InChIKey is NYOWMSMAFDENEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-18(19-7-5-4-6-8-19)15-23(26)25-17-24(11-13-29-14-12-24)20-9-10-21(27-2)22(16-20)28-3/h4-10,16,18H,11-15,17H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide?
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide has a molecular weight of 397.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide is sourced from PubChem (CID 110621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).