2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide

C29H32N2O4 — CID 142046560

IUPAC2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide
SMILESCCC(C)C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)C4CC4(C)C)cc3)c2)cc1
InChIInChI=1S/C29H32N2O4/c1-5-19(2)27(32)30-20-9-13-22(14-10-20)34-24-7-6-8-25(17-24)35-23-15-11-21(12-16-23)31-28(33)26-18-29(26,3)4/h6-17,19,26H,5,18H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNIIBLEUHIJNDSU-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.24
Rot. Bonds9

About 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide

2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide (PubChem CID 142046560) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide
PubChem CID142046560
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide
SMILESCCC(C)C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)C4CC4(C)C)cc3)c2)cc1
InChIInChI=1S/C29H32N2O4/c1-5-19(2)27(32)30-20-9-13-22(14-10-20)34-24-7-6-8-25(17-24)35-23-15-11-21(12-16-23)31-28(33)26-18-29(26,3)4/h6-17,19,26H,5,18H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNIIBLEUHIJNDSU-UHFFFAOYSA-N
XLogP7.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664
(1S)-N-(4-acetamidophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 6932479
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
N-[4-(cyanomethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319304
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
N-[3-(1-hydroxyethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002185
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
N-[4-[[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-methoxymethyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 12989212
2-bromo-N-(4-phenoxyphenyl)butanamide
CID 63463042
[(2R)-1-[4-(3-methoxyphenoxy)anilino]-1-oxopropan-2-yl]carbamic acid
CID 118588187
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide (CID 142046560) is 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide is CCC(C)C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)C4CC4(C)C)cc3)c2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide?
The InChIKey is NIIBLEUHIJNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-5-19(2)27(32)30-20-9-13-22(14-10-20)34-24-7-6-8-25(17-24)35-23-15-11-21(12-16-23)31-28(33)26-18-29(26,3)4/h6-17,19,26H,5,18H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide?
2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142046560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).