4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde

C16H23N3O2 — CID 87981370

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
SMILESCN(C)CCN1CCN(C(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)16(21)15-5-3-14(13-20)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyNHQDTOCWRJMIHI-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.82
Rot. Bonds5

About 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde

4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde (PubChem CID 87981370) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
PubChem CID87981370
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
SMILESCN(C)CCN1CCN(C(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C16H23N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)16(21)15-5-3-14(13-20)4-6-15/h3-6,13H,7-12H2,1-2H3
InChIKeyNHQDTOCWRJMIHI-UHFFFAOYSA-N
XLogP0.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
CID 107028812
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
CID 62890118
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(2-bromofuran-3-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 106853905
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde (CID 87981370) is 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde is CN(C)CCN1CCN(C(=O)c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde?
The InChIKey is NHQDTOCWRJMIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)16(21)15-5-3-14(13-20)4-6-15/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde?
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde has a molecular weight of 289.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 87981370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).