N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C24H31N3O3 — CID 86974814

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NC(C)(C)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,20-8-9-21-22(16-20)30-15-14-29-21)25-23(28)19-6-4-18(5-7-19)17-27-12-10-26(3)11-13-27/h4-9,16H,10-15,17H2,1-3H3,(H,25,28)
InChIKeyCBJFDDZQMBAZRJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 86974814) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID86974814
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)NC(C)(C)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,20-8-9-21-22(16-20)30-15-14-29-21)25-23(28)19-6-4-18(5-7-19)17-27-12-10-26(3)11-13-27/h4-9,16H,10-15,17H2,1-3H3,(H,25,28)
InChIKeyCBJFDDZQMBAZRJ-UHFFFAOYSA-N
XLogP2.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119521599
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119568876
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 86974814) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)NC(C)(C)c3ccc4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is CBJFDDZQMBAZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,20-8-9-21-22(16-20)30-15-14-29-21)25-23(28)19-6-4-18(5-7-19)17-27-12-10-26(3)11-13-27/h4-9,16H,10-15,17H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 86974814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).