N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C36H39N3O4 — CID 98296801

IUPACN-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCC/C(=N\NC(=O)c1cc2ccccc2cc1O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H39N3O4/c1-3-13-32(37-38-36(43)31-22-28-18-11-12-19-29(28)23-34(31)41)30(4-2)33(40)20-21-35(42)39(24-26-14-7-5-8-15-26)25-27-16-9-6-10-17-27/h5-12,14-19,22-23,30,41H,3-4,13,20-21,24-25H2,1-2H3,(H,38,43)/b37-32+
InChIKeyFOVNXGUJLKOQDP-BQNXFWFHSA-N
MW577.73 g/mol
LogP7.04
Rot. Bonds14

About N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 98296801) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID98296801
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC NameN-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCC/C(=N\NC(=O)c1cc2ccccc2cc1O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H39N3O4/c1-3-13-32(37-38-36(43)31-22-28-18-11-12-19-29(28)23-34(31)41)30(4-2)33(40)20-21-35(42)39(24-26-14-7-5-8-15-26)25-27-16-9-6-10-17-27/h5-12,14-19,22-23,30,41H,3-4,13,20-21,24-25H2,1-2H3,(H,38,43)/b37-32+
InChIKeyFOVNXGUJLKOQDP-BQNXFWFHSA-N
XLogP7.04
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 6070167
(2E)-2-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]pentanedioic acid
CID 7789595
N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 141213886
3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 5388125
3-hydroxy-N-[(Z)-3-phenylpropylideneamino]naphthalene-2-carboxamide
CID 6263341
3-hydroxy-N-(2-phenylpropylideneamino)naphthalene-2-carboxamide
CID 3305343
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
3-hydroxy-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]naphthalene-2-carboxamide
CID 5413691
N-[1-(5-ethylthiophen-2-yl)ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3377350
3-hydroxy-N-(2-methylbutan-2-yl)naphthalene-2-carboxamide
CID 43403898
N-[(E)-[(Z,2E)-2-ethylidenepent-3-enylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 144974001

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 98296801) is N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is CCC/C(=N\NC(=O)c1cc2ccccc2cc1O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is FOVNXGUJLKOQDP-BQNXFWFHSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-3-13-32(37-38-36(43)31-22-28-18-11-12-19-29(28)23-34(31)41)30(4-2)33(40)20-21-35(42)39(24-26-14-7-5-8-15-26)25-27-16-9-6-10-17-27/h5-12,14-19,22-23,30,41H,3-4,13,20-21,24-25H2,1-2H3,(H,38,43)/b37-32+.
What are the key properties of N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 7.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 98296801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).