N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C33H35N3O4 — CID 5388125

IUPACN-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCCCN(CCCC)C(=O)/C(CC(=O)c1cccc2ccccc12)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C33H35N3O4/c1-3-5-18-36(19-6-4-2)33(40)29(22-31(38)27-17-11-15-23-12-9-10-16-26(23)27)34-35-32(39)28-20-24-13-7-8-14-25(24)21-30(28)37/h7-17,20-21,37H,3-6,18-19,22H2,1-2H3,(H,35,39)/b34-29+
InChIKeyFDLFVZXEYNUZQG-RIHQVDFKSA-N
MW537.66 g/mol
LogP6.49
Rot. Bonds12

About N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 5388125) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID5388125
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC NameN-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCCCCN(CCCC)C(=O)/C(CC(=O)c1cccc2ccccc12)=N/NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C33H35N3O4/c1-3-5-18-36(19-6-4-2)33(40)29(22-31(38)27-17-11-15-23-12-9-10-16-26(23)27)34-35-32(39)28-20-24-13-7-8-14-25(24)21-30(28)37/h7-17,20-21,37H,3-6,18-19,22H2,1-2H3,(H,35,39)/b34-29+
InChIKeyFDLFVZXEYNUZQG-RIHQVDFKSA-N
XLogP6.49
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.49
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

3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
(2E)-2-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]pentanedioic acid
CID 7789595
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
N-[(E)-[1-(dibenzylamino)-1,6-dioxododecan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 6070167
3-hydroxy-N-[(E)-2-methylidenehexylideneamino]naphthalene-2-carboxamide
CID 6906295
N'-butyl-3-hydroxynaphthalene-2-carbohydrazide
CID 118418396
N-(butan-2-ylideneamino)naphthalene-1-carboxamide
CID 4560020
N-(2,4-dimethylpentan-3-ylideneamino)naphthalene-1-carboxamide
CID 4079400
2-hydroxy-4-methoxy-N-[(Z)-1-naphthalen-1-ylethylideneamino]benzamide
CID 126397741
N-[(E)-[(5S)-9-(dibenzylamino)-5-ethyl-6,9-dioxononan-4-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 98296801
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
3-hydroxy-N-(1-naphthalen-2-ylethylideneamino)naphthalene-2-carboxamide
CID 4655754

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 5388125) is N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is CCCCN(CCCC)C(=O)/C(CC(=O)c1cccc2ccccc12)=N/NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is FDLFVZXEYNUZQG-RIHQVDFKSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-3-5-18-36(19-6-4-2)33(40)29(22-31(38)27-17-11-15-23-12-9-10-16-26(23)27)34-35-32(39)28-20-24-13-7-8-14-25(24)21-30(28)37/h7-17,20-21,37H,3-6,18-19,22H2,1-2H3,(H,35,39)/b34-29+.
What are the key properties of N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(dibutylamino)-4-naphthalen-1-yl-1,4-dioxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 5388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).