(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C26H29N3O3 — CID 39858134

IUPAC(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-13-29(14-4-2)22-11-9-19(10-12-22)17-27-28-26(30)25-18-31-23-15-20-7-5-6-8-21(20)16-24(23)32-25/h5-12,15-17,25H,3-4,13-14,18H2,1-2H3,(H,28,30)/b27-17+/t25-/m0/s1
InChIKeyOQQPIKJTFYEBIY-YYYGAUAXSA-N
MW431.54 g/mol
LogP4.76
Rot. Bonds8

About (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 39858134) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID39858134
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-13-29(14-4-2)22-11-9-19(10-12-22)17-27-28-26(30)25-18-31-23-15-20-7-5-6-8-21(20)16-24(23)32-25/h5-12,15-17,25H,3-4,13-14,18H2,1-2H3,(H,28,30)/b27-17+/t25-/m0/s1
InChIKeyOQQPIKJTFYEBIY-YYYGAUAXSA-N
XLogP4.76
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 3810590
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135643712
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 136914416
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 2866199
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 39858134) is (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is CCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)cc1.
What is the InChIKey of (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is OQQPIKJTFYEBIY-YYYGAUAXSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-13-29(14-4-2)22-11-9-19(10-12-22)17-27-28-26(30)25-18-31-23-15-20-7-5-6-8-21(20)16-24(23)32-25/h5-12,15-17,25H,3-4,13-14,18H2,1-2H3,(H,28,30)/b27-17+/t25-/m0/s1.
What are the key properties of (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 39858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).