N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide

C38H46N4O3 — CID 91696288

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-n3nc4ccc(C)cc4n3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H46N4O3/c1-8-37(4,5)26-17-19-34(30(23-26)38(6,7)9-2)45-21-13-12-20-39-36(44)29-24-33(27-14-10-11-15-28(27)35(29)43)42-40-31-18-16-25(3)22-32(31)41-42/h10-11,14-19,22-24,43H,8-9,12-13,20-21H2,1-7H3,(H,39,44)
InChIKeyUGVISPBGTMGSIR-UHFFFAOYSA-N
MW606.81 g/mol
LogP8.55
Rot. Bonds12

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide (PubChem CID 91696288) has the molecular formula C38H46N4O3 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
PubChem CID91696288
Molecular FormulaC38H46N4O3
Molecular Weight606.81 g/mol
Exact Mass606.36
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-n3nc4ccc(C)cc4n3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H46N4O3/c1-8-37(4,5)26-17-19-34(30(23-26)38(6,7)9-2)45-21-13-12-20-39-36(44)29-24-33(27-14-10-11-15-28(27)35(29)43)42-40-31-18-16-25(3)22-32(31)41-42/h10-11,14-19,22-24,43H,8-9,12-13,20-21H2,1-7H3,(H,39,44)
InChIKeyUGVISPBGTMGSIR-UHFFFAOYSA-N
XLogP8.55
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
CID 22085882
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
CID 18731365
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
CID 3685469
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 3023309
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide
CID 12994423
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 42659793
N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 22948480

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide (CID 91696288) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-n3nc4ccc(C)cc4n3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is UGVISPBGTMGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-8-37(4,5)26-17-19-34(30(23-26)38(6,7)9-2)45-21-13-12-20-39-36(44)29-24-33(27-14-10-11-15-28(27)35(29)43)42-40-31-18-16-25(3)22-32(31)41-42/h10-11,14-19,22-24,43H,8-9,12-13,20-21H2,1-7H3,(H,39,44).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 606.81 g/mol, XLogP of 8.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 91696288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).