N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide

C22H21N3O5 — CID 20925850

IUPACN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O5/c1-24-8-10-25(11-9-24)22(27)20-19(15-4-2-3-5-16(15)30-20)23-21(26)14-6-7-17-18(12-14)29-13-28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyMGYZGWCEXQEMOF-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.80
Rot. Bonds3

About N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 20925850) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID20925850
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O5/c1-24-8-10-25(11-9-24)22(27)20-19(15-4-2-3-5-16(15)30-20)23-21(26)14-6-7-17-18(12-14)29-13-28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyMGYZGWCEXQEMOF-UHFFFAOYSA-N
XLogP2.80
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926026
3-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926069
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide
CID 53209577
2-(4-fluorophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
CID 20925810
4-fluoro-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 7614430
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]furan-3-carboxamide
CID 18102271
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55789812
3-fluoro-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926283
3-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925795
N-[2-(azepane-1-carbonyl)-1-benzofuran-3-yl]-3-methoxybenzamide
CID 20926272
3-(methoxymethyl)-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 18092742

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide (CID 20925850) is N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide is CN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MGYZGWCEXQEMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-24-8-10-25(11-9-24)22(27)20-19(15-4-2-3-5-16(15)30-20)23-21(26)14-6-7-17-18(12-14)29-13-28-17/h2-7,12H,8-11,13H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 20925850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).