N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide

C35H44FNO4 — CID 42697114

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2F)C(=O)c2ccc3c(c2)OCO3)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44FNO4/c1-7-34(3,4)27-16-18-30(28(22-27)35(5,6)8-2)39-20-12-11-19-37(23-26-13-9-10-14-29(26)36)33(38)25-15-17-31-32(21-25)41-24-40-31/h9-10,13-18,21-22H,7-8,11-12,19-20,23-24H2,1-6H3
InChIKeyRDIHKNFYRWWQLG-UHFFFAOYSA-N
MW561.74 g/mol
LogP8.43
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42697114) has the molecular formula C35H44FNO4 and a molecular weight of 561.74 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42697114
Molecular FormulaC35H44FNO4
Molecular Weight561.74 g/mol
Exact Mass561.33
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2F)C(=O)c2ccc3c(c2)OCO3)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44FNO4/c1-7-34(3,4)27-16-18-30(28(22-27)35(5,6)8-2)39-20-12-11-19-37(23-26-13-9-10-14-29(26)36)33(38)25-15-17-31-32(21-25)41-24-40-31/h9-10,13-18,21-22H,7-8,11-12,19-20,23-24H2,1-6H3
InChIKeyRDIHKNFYRWWQLG-UHFFFAOYSA-N
XLogP8.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
CID 42702324
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
N-methyl-N-[2-(2-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 26979272
N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
CID 143404845
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 42660554
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4221387
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 120648747
N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 93169800
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42773032
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 47794433

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 42697114) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide is CCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2F)C(=O)c2ccc3c(c2)OCO3)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RDIHKNFYRWWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FNO4/c1-7-34(3,4)27-16-18-30(28(22-27)35(5,6)8-2)39-20-12-11-19-37(23-26-13-9-10-14-29(26)36)33(38)25-15-17-31-32(21-25)41-24-40-31/h9-10,13-18,21-22H,7-8,11-12,19-20,23-24H2,1-6H3.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 561.74 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42697114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).