N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C23H29N3O4 — CID 55664628

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)c4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-3-25-8-10-26(11-9-25)16-17-4-6-19(7-5-17)24-23(27)18-14-20(28-2)22-21(15-18)29-12-13-30-22/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,24,27)
InChIKeyPQTYFDNUSHTCGU-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.86
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55664628) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55664628
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)c4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-3-25-8-10-26(11-9-25)16-17-4-6-19(7-5-17)24-23(27)18-14-20(28-2)22-21(15-18)29-12-13-30-22/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,24,27)
InChIKeyPQTYFDNUSHTCGU-UHFFFAOYSA-N
XLogP2.86
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-fluoro-4-methoxybenzamide
CID 86982054
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
5-methoxy-N-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 25468464
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78900619
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24643450
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
N-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 1099911
2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119231121
5-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24647231
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17481972

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55664628) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(OC)c4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PQTYFDNUSHTCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-25-8-10-26(11-9-25)16-17-4-6-19(7-5-17)24-23(27)18-14-20(28-2)22-21(15-18)29-12-13-30-22/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55664628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).