N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C18H21N3O5 — CID 109134621

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21N3O5/c22-11-20-3-5-21(6-4-20)18(24)14-10-13(14)17(23)19-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9,11,13-14H,3-8,10H2,(H,19,23)
InChIKeyPWKQJBLIKAXQIK-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.33
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 109134621) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID109134621
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21N3O5/c22-11-20-3-5-21(6-4-20)18(24)14-10-13(14)17(23)19-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9,11,13-14H,3-8,10H2,(H,19,23)
InChIKeyPWKQJBLIKAXQIK-UHFFFAOYSA-N
XLogP0.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134582
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclopropane-1-carboxamide
CID 109141468
2-(4-formylpiperazine-1-carbonyl)-N-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 109134584
1-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143173
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
2-N-(4-acetylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143802
1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143830
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
N-(2,6-dimethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134555
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 109134621) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is O=CN1CCN(C(=O)C2CC2C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is PWKQJBLIKAXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-11-20-3-5-21(6-4-20)18(24)14-10-13(14)17(23)19-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9,11,13-14H,3-8,10H2,(H,19,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 109134621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).