N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C22H25N3O5 — CID 41133523

IUPACN-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O5/c1-28-18-5-3-2-4-17(18)22(27)25-12-10-24(11-13-25)9-8-23-21(26)16-6-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,23,26)
InChIKeyNNVVHVPXZOXQQJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.61
Rot. Bonds6

About N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41133523) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID41133523
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O5/c1-28-18-5-3-2-4-17(18)22(27)25-12-10-24(11-13-25)9-8-23-21(26)16-6-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,23,26)
InChIKeyNNVVHVPXZOXQQJ-UHFFFAOYSA-N
XLogP1.61
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44962346
[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
CID 41136272
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199915
N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199905
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 110397663

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 41133523) is N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NNVVHVPXZOXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-18-5-3-2-4-17(18)22(27)25-12-10-24(11-13-25)9-8-23-21(26)16-6-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,23,26).
What are the key properties of N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41133523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).