2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

C25H33NO3 — CID 42507169

IUPAC2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCC(C)Oc1ccc(CNC(=O)C[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H33NO3/c1-19(2)29-22-12-10-20(11-13-22)17-26-23(27)16-25(21-8-6-5-7-9-21)14-15-28-24(3,4)18-25/h5-13,19H,14-18H2,1-4H3,(H,26,27)/t25-/m0/s1
InChIKeyJJQJNQYWVKIOIT-VWLOTQADSA-N
MW395.54 g/mol
LogP5.01
Rot. Bonds7

About 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 42507169) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID42507169
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCC(C)Oc1ccc(CNC(=O)C[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C25H33NO3/c1-19(2)29-22-12-10-20(11-13-22)17-26-23(27)16-25(21-8-6-5-7-9-21)14-15-28-24(3,4)18-25/h5-13,19H,14-18H2,1-4H3,(H,26,27)/t25-/m0/s1
InChIKeyJJQJNQYWVKIOIT-VWLOTQADSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxycyclohexyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 111331803
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633501
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
2-phenylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43909294
(2R)-2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 93234508
1-ethylsulfonyl-4-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 78852985
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
CID 2877791
N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167853
2-(N-[2-(dimethylamino)-2-oxoethyl]anilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 125419031
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
2-(2-propan-2-yloxyanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54831154

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (CID 42507169) is 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is CC(C)Oc1ccc(CNC(=O)C[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is JJQJNQYWVKIOIT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33NO3/c1-19(2)29-22-12-10-20(11-13-22)17-26-23(27)16-25(21-8-6-5-7-9-21)14-15-28-24(3,4)18-25/h5-13,19H,14-18H2,1-4H3,(H,26,27)/t25-/m0/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 395.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 42507169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).