(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N4O5 — CID 136774324

IUPAC(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c(O)c1
InChIInChI=1S/C22H26N4O5/c1-3-26(4-2)16-10-9-15(17(27)11-16)12-24-25-21(28)13-23-22(29)20-14-30-18-7-5-6-8-19(18)31-20/h5-12,20,27H,3-4,13-14H2,1-2H3,(H,23,29)(H,25,28)/b24-12-/t20-/m1/s1
InChIKeyBTJJJTLYFLLZSF-AYUJEJKZSA-N
MW426.47 g/mol
LogP1.64
Rot. Bonds8

About (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136774324) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136774324
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c(O)c1
InChIInChI=1S/C22H26N4O5/c1-3-26(4-2)16-10-9-15(17(27)11-16)12-24-25-21(28)13-23-22(29)20-14-30-18-7-5-6-8-19(18)31-20/h5-12,20,27H,3-4,13-14H2,1-2H3,(H,23,29)(H,25,28)/b24-12-/t20-/m1/s1
InChIKeyBTJJJTLYFLLZSF-AYUJEJKZSA-N
XLogP1.64
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136911335
N-[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46859010
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951
(3R)-N-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
2-anilino-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135620274
2-(2-chloroanilino)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136896528
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 136816632
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7514129
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(2,6-dimethylanilino)acetamide
CID 135717450

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136774324) is (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)c1ccc(/C=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c(O)c1.
What is the InChIKey of (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BTJJJTLYFLLZSF-AYUJEJKZSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-3-26(4-2)16-10-9-15(17(27)11-16)12-24-25-21(28)13-23-22(29)20-14-30-18-7-5-6-8-19(18)31-20/h5-12,20,27H,3-4,13-14H2,1-2H3,(H,23,29)(H,25,28)/b24-12-/t20-/m1/s1.
What are the key properties of (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136774324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).