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

C38H48N2O3 — CID 91740462

IUPAC4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NCc3ccccc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H48N2O3/c1-7-37(3,4)28-20-21-34(32(24-28)38(5,6)8-2)43-23-15-14-22-39-36(42)31-25-33(40-26-27-16-10-9-11-17-27)29-18-12-13-19-30(29)35(31)41/h9-13,16-21,24-25,40-41H,7-8,14-15,22-23,26H2,1-6H3,(H,39,42)
InChIKeyNIKJBFJJDBSQNX-UHFFFAOYSA-N
MW580.81 g/mol
LogP9.12
Rot. Bonds14

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

4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 91740462) has the molecular formula C38H48N2O3 and a molecular weight of 580.81 g/mol. Its IUPAC name is 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
PubChem CID91740462
Molecular FormulaC38H48N2O3
Molecular Weight580.81 g/mol
Exact Mass580.37
IUPAC Name4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NCc3ccccc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H48N2O3/c1-7-37(3,4)28-20-21-34(32(24-28)38(5,6)8-2)43-23-15-14-22-39-36(42)31-25-33(40-26-27-16-10-9-11-17-27)29-18-12-13-19-30(29)35(31)41/h9-13,16-21,24-25,40-41H,7-8,14-15,22-23,26H2,1-6H3,(H,39,42)
InChIKeyNIKJBFJJDBSQNX-UHFFFAOYSA-N
XLogP9.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide (CID 91740462) is 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NCc3ccccc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is NIKJBFJJDBSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O3/c1-7-37(3,4)28-20-21-34(32(24-28)38(5,6)8-2)43-23-15-14-22-39-36(42)31-25-33(40-26-27-16-10-9-11-17-27)29-18-12-13-19-30(29)35(31)41/h9-13,16-21,24-25,40-41H,7-8,14-15,22-23,26H2,1-6H3,(H,39,42).
What are the key properties of 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide?
4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 580.81 g/mol, XLogP of 9.12, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 91740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).