2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde

C19H21N3O3 — CID 145181354

IUPAC2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde
SMILESNc1ccc(C(C=O)Oc2ccc(C(=O)N3CCNCC3)cc2)cc1
InChIInChI=1S/C19H21N3O3/c20-16-5-1-14(2-6-16)18(13-23)25-17-7-3-15(4-8-17)19(24)22-11-9-21-10-12-22/h1-8,13,18,21H,9-12,20H2
InChIKeyUPMZEKPHQQHRTQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.63
Rot. Bonds5

About 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde

2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde (PubChem CID 145181354) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde
PubChem CID145181354
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde
SMILESNc1ccc(C(C=O)Oc2ccc(C(=O)N3CCNCC3)cc2)cc1
InChIInChI=1S/C19H21N3O3/c20-16-5-1-14(2-6-16)18(13-23)25-17-7-3-15(4-8-17)19(24)22-11-9-21-10-12-22/h1-8,13,18,21H,9-12,20H2
InChIKeyUPMZEKPHQQHRTQ-UHFFFAOYSA-N
XLogP1.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-imidazolidin-1-ylmethanone;ethane
CID 153387560
[4-(1-hydroxyprop-2-ynyl)phenyl]-piperazin-1-ylmethanone
CID 175193029
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile
CID 145181203
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde?
The IUPAC name of 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde (CID 145181354) is 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde.
What is the SMILES notation for 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde?
The canonical SMILES for 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde is Nc1ccc(C(C=O)Oc2ccc(C(=O)N3CCNCC3)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde?
The InChIKey is UPMZEKPHQQHRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c20-16-5-1-14(2-6-16)18(13-23)25-17-7-3-15(4-8-17)19(24)22-11-9-21-10-12-22/h1-8,13,18,21H,9-12,20H2.
What are the key properties of 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde?
2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde has a molecular weight of 339.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-[4-(piperazine-1-carbonyl)phenoxy]acetaldehyde is sourced from PubChem (CID 145181354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).