4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide

C29H38N2O3 — CID 3023309

IUPAC4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(N)c3ccccc3c2O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-28(2,3)19-13-14-25(23(17-19)29(4,5)6)34-16-10-9-15-31-27(33)22-18-24(30)20-11-7-8-12-21(20)26(22)32/h7-8,11-14,17-18,32H,9-10,15-16,30H2,1-6H3,(H,31,33)
InChIKeyQPKGVCZMJWKEHI-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.31
Rot. Bonds7

About 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide

4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 3023309) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
PubChem CID3023309
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(N)c3ccccc3c2O)c(C(C)(C)C)c1
InChIInChI=1S/C29H38N2O3/c1-28(2,3)19-13-14-25(23(17-19)29(4,5)6)34-16-10-9-15-31-27(33)22-18-24(30)20-11-7-8-12-21(20)26(22)32/h7-8,11-14,17-18,32H,9-10,15-16,30H2,1-6H3,(H,31,33)
InChIKeyQPKGVCZMJWKEHI-UHFFFAOYSA-N
XLogP6.31
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide (CID 3023309) is 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide is CC(C)(C)c1ccc(OCCCCNC(=O)c2cc(N)c3ccccc3c2O)c(C(C)(C)C)c1.
What is the InChIKey of 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is QPKGVCZMJWKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-28(2,3)19-13-14-25(23(17-19)29(4,5)6)34-16-10-9-15-31-27(33)22-18-24(30)20-11-7-8-12-21(20)26(22)32/h7-8,11-14,17-18,32H,9-10,15-16,30H2,1-6H3,(H,31,33).
What are the key properties of 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide?
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 462.63 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).