N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide

C27H36FNO4 — CID 3138613

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide
SMILESCCC(=O)N(CCC1(c2ccc(F)cc2)CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36FNO4/c1-6-25(30)29(18-20-7-12-23(31-4)24(17-20)32-5)15-13-27(14-16-33-26(2,3)19-27)21-8-10-22(28)11-9-21/h7-12,17H,6,13-16,18-19H2,1-5H3
InChIKeyXFIOPVSJGOATFA-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.50
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide (PubChem CID 3138613) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide
PubChem CID3138613
Molecular FormulaC27H36FNO4
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide
SMILESCCC(=O)N(CCC1(c2ccc(F)cc2)CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H36FNO4/c1-6-25(30)29(18-20-7-12-23(31-4)24(17-20)32-5)15-13-27(14-16-33-26(2,3)19-27)21-8-10-22(28)11-9-21/h7-12,17H,6,13-16,18-19H2,1-5H3
InChIKeyXFIOPVSJGOATFA-UHFFFAOYSA-N
XLogP5.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide (CID 3138613) is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide is CCC(=O)N(CCC1(c2ccc(F)cc2)CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide?
The InChIKey is XFIOPVSJGOATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-6-25(30)29(18-20-7-12-23(31-4)24(17-20)32-5)15-13-27(14-16-33-26(2,3)19-27)21-8-10-22(28)11-9-21/h7-12,17H,6,13-16,18-19H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide has a molecular weight of 457.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]propanamide is sourced from PubChem (CID 3138613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).