N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide

C40H52N4O4 — CID 91696251

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Nc3ccc(N(C)C)cc3C(N)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C40H52N4O4/c1-9-39(3,4)26-17-20-35(32(23-26)40(5,6)10-2)48-22-14-13-21-42-38(47)31-25-34(28-15-11-12-16-29(28)36(31)45)43-33-19-18-27(44(7)8)24-30(33)37(41)46/h11-12,15-20,23-25,43,45H,9-10,13-14,21-22H2,1-8H3,(H2,41,46)(H,42,47)
InChIKeyJWVGAAAOSIFJFZ-UHFFFAOYSA-N
MW652.88 g/mol
LogP8.42
Rot. Bonds15

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 91696251) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide
PubChem CID91696251
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Nc3ccc(N(C)C)cc3C(N)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C40H52N4O4/c1-9-39(3,4)26-17-20-35(32(23-26)40(5,6)10-2)48-22-14-13-21-42-38(47)31-25-34(28-15-11-12-16-29(28)36(31)45)43-33-19-18-27(44(7)8)24-30(33)37(41)46/h11-12,15-20,23-25,43,45H,9-10,13-14,21-22H2,1-8H3,(H2,41,46)(H,42,47)
InChIKeyJWVGAAAOSIFJFZ-UHFFFAOYSA-N
XLogP8.42
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide (CID 91696251) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Nc3ccc(N(C)C)cc3C(N)=O)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is JWVGAAAOSIFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-9-39(3,4)26-17-20-35(32(23-26)40(5,6)10-2)48-22-14-13-21-42-38(47)31-25-34(28-15-11-12-16-29(28)36(31)45)43-33-19-18-27(44(7)8)24-30(33)37(41)46/h11-12,15-20,23-25,43,45H,9-10,13-14,21-22H2,1-8H3,(H2,41,46)(H,42,47).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 652.88 g/mol, XLogP of 8.42, 15 rotatable bonds, 4 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]-4-[2-carbamoyl-4-(dimethylamino)anilino]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 91696251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).