3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C22H27N3O3 — CID 109022742

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-17-3-2-4-19(13-17)24-9-11-25(12-10-24)22(26)7-8-23-15-18-5-6-20-21(14-18)28-16-27-20/h2-6,13-14,23H,7-12,15-16H2,1H3
InChIKeyVQTCJKNPYJMRCD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.55
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109022742) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID109022742
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-17-3-2-4-19(13-17)24-9-11-25(12-10-24)22(26)7-8-23-15-18-5-6-20-21(14-18)28-16-27-20/h2-6,13-14,23H,7-12,15-16H2,1H3
InChIKeyVQTCJKNPYJMRCD-UHFFFAOYSA-N
XLogP2.55
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
CID 109019615
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylanilino)propan-1-one
CID 109029217
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110774399
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019283
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108998693

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 109022742) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCNCc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VQTCJKNPYJMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17-3-2-4-19(13-17)24-9-11-25(12-10-24)22(26)7-8-23-15-18-5-6-20-21(14-18)28-16-27-20/h2-6,13-14,23H,7-12,15-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 381.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109022742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).