N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C37H41N3O4 — CID 6070167

IUPACN-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C37H41N3O4/c1-2-3-4-11-20-33(41)25-32(38-39-37(44)34-23-30-18-12-13-19-31(30)24-35(34)42)21-22-36(43)40(26-28-14-7-5-8-15-28)27-29-16-9-6-10-17-29/h5-10,12-19,23-24,42H,2-4,11,20-22,25-27H2,1H3,(H,39,44)/b38-32+
InChIKeyOSRJTODEHBYVPE-WAQNPYFYSA-N
MW591.75 g/mol
LogP7.57
Rot. Bonds16

About N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 6070167) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID6070167
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC NameN-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C37H41N3O4/c1-2-3-4-11-20-33(41)25-32(38-39-37(44)34-23-30-18-12-13-19-31(30)24-35(34)42)21-22-36(43)40(26-28-14-7-5-8-15-28)27-29-16-9-6-10-17-29/h5-10,12-19,23-24,42H,2-4,11,20-22,25-27H2,1H3,(H,39,44)/b38-32+
InChIKeyOSRJTODEHBYVPE-WAQNPYFYSA-N
XLogP7.57
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 98296801
(2E)-2-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]pentanedioic acid
CID 7789595
N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 141213886
3-hydroxynaphthalene-2-carboxylic acid;octanamide
CID 22901759
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
3-hydroxy-N-[(E)-2-methylidenehexylideneamino]naphthalene-2-carboxamide
CID 6906295
2,5-dihydroxy-N-[(E)-1-phenylheptylideneamino]benzamide
CID 17337787
N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 5388125
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
CID 172835899
3-hydroxy-N-(1-naphthalen-2-ylethylideneamino)naphthalene-2-carboxamide
CID 4655754

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 6070167) is N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is CCCCCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N/NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is OSRJTODEHBYVPE-WAQNPYFYSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-2-3-4-11-20-33(41)25-32(38-39-37(44)34-23-30-18-12-13-19-31(30)24-35(34)42)21-22-36(43)40(26-28-14-7-5-8-15-28)27-29-16-9-6-10-17-29/h5-10,12-19,23-24,42H,2-4,11,20-22,25-27H2,1H3,(H,39,44)/b38-32+.
What are the key properties of N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 6070167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).