(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H27N3O4 — CID 9237657

IUPAC(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1CN1CCCC1
InChIInChI=1S/C23H27N3O4/c1-16(17-9-10-19(28-2)18(13-17)14-26-11-5-6-12-26)24-25-23(27)22-15-29-20-7-3-4-8-21(20)30-22/h3-4,7-10,13,22H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/b24-16-/t22-/m0/s1
InChIKeyDEOWFSLJHQFHCR-ZKFYFQMZSA-N
MW409.49 g/mol
LogP2.97
Rot. Bonds6

About (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237657) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237657
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1CN1CCCC1
InChIInChI=1S/C23H27N3O4/c1-16(17-9-10-19(28-2)18(13-17)14-26-11-5-6-12-26)24-25-23(27)22-15-29-20-7-3-4-8-21(20)30-22/h3-4,7-10,13,22H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/b24-16-/t22-/m0/s1
InChIKeyDEOWFSLJHQFHCR-ZKFYFQMZSA-N
XLogP2.97
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

(3S)-N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238159
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 5342664
N-cyclopropyl-N'-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352623
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176977
(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237284
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9466416

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237657) is (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(/C(C)=N\NC(=O)[C@@H]2COc3ccccc3O2)cc1CN1CCCC1.
What is the InChIKey of (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DEOWFSLJHQFHCR-ZKFYFQMZSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(17-9-10-19(28-2)18(13-17)14-26-11-5-6-12-26)24-25-23(27)22-15-29-20-7-3-4-8-21(20)30-22/h3-4,7-10,13,22H,5-6,11-12,14-15H2,1-2H3,(H,25,27)/b24-16-/t22-/m0/s1.
What are the key properties of (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).