[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride

C21H26ClN3O4 — CID 119278584

IUPAC[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(CN)cc3)CC2)cc1OC.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-27-18-8-7-17(13-19(18)28-2)21(26)24-11-9-23(10-12-24)20(25)16-5-3-15(14-22)4-6-16;/h3-8,13H,9-12,14,22H2,1-2H3;1H
InChIKeyXFDLZDQSDZQWLX-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.18
Rot. Bonds5

About [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride

[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119278584) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119278584
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(CN)cc3)CC2)cc1OC.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-27-18-8-7-17(13-19(18)28-2)21(26)24-11-9-23(10-12-24)20(25)16-5-3-15(14-22)4-6-16;/h3-8,13H,9-12,14,22H2,1-2H3;1H
InChIKeyXFDLZDQSDZQWLX-UHFFFAOYSA-N
XLogP2.18
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-[4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 32771644
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 154920973
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 119278584) is [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride is COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CN)cc3)CC2)cc1OC.Cl.
What is the InChIKey of [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is XFDLZDQSDZQWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-27-18-8-7-17(13-19(18)28-2)21(26)24-11-9-23(10-12-24)20(25)16-5-3-15(14-22)4-6-16;/h3-8,13H,9-12,14,22H2,1-2H3;1H.
What are the key properties of [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).