N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide

C22H19N3O5 — CID 7369780

IUPACN-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C22H19N3O5/c1-13(10-20(26)23-15-7-9-18-19(11-15)30-12-29-18)24-25-22(28)17-8-6-14-4-2-3-5-16(14)21(17)27/h2-9,11,27H,10,12H2,1H3,(H,23,26)(H,25,28)/b24-13-
InChIKeyLBLPSCIYDUAKHS-CFRMEGHHSA-N
MW405.41 g/mol
LogP3.41
Rot. Bonds5

About N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide

N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 7369780) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
PubChem CID7369780
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C22H19N3O5/c1-13(10-20(26)23-15-7-9-18-19(11-15)30-12-29-18)24-25-22(28)17-8-6-14-4-2-3-5-16(14)21(17)27/h2-9,11,27H,10,12H2,1H3,(H,23,26)(H,25,28)/b24-13-
InChIKeyLBLPSCIYDUAKHS-CFRMEGHHSA-N
XLogP3.41
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
CID 17384613
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
N-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 3121391
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
CID 16740219
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide (CID 7369780) is N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide is C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is LBLPSCIYDUAKHS-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13(10-20(26)23-15-7-9-18-19(11-15)30-12-29-18)24-25-22(28)17-8-6-14-4-2-3-5-16(14)21(17)27/h2-9,11,27H,10,12H2,1H3,(H,23,26)(H,25,28)/b24-13-.
What are the key properties of N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide?
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 7369780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).