4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde

C21H24N2O2 — CID 42462897

IUPAC4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
SMILESCc1ccc(N[C@@H]2CCCN(C(=O)c3ccc(C=O)cc3)C2)cc1C
InChIInChI=1S/C21H24N2O2/c1-15-5-10-19(12-16(15)2)22-20-4-3-11-23(13-20)21(25)18-8-6-17(14-24)7-9-18/h5-10,12,14,20,22H,3-4,11,13H2,1-2H3/t20-/m1/s1
InChIKeyOVERFAXYHIEMTJ-HXUWFJFHSA-N
MW336.44 g/mol
LogP3.83
Rot. Bonds4

About 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde

4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde (PubChem CID 42462897) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
PubChem CID42462897
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
SMILESCc1ccc(N[C@@H]2CCCN(C(=O)c3ccc(C=O)cc3)C2)cc1C
InChIInChI=1S/C21H24N2O2/c1-15-5-10-19(12-16(15)2)22-20-4-3-11-23(13-20)21(25)18-8-6-17(14-24)7-9-18/h5-10,12,14,20,22H,3-4,11,13H2,1-2H3/t20-/m1/s1
InChIKeyOVERFAXYHIEMTJ-HXUWFJFHSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 42458121
cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 42199493
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 25289927
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
(3R)-3-(3,4-dimethylanilino)-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 42512757
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42199633
ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42098911

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde?
The IUPAC name of 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde (CID 42462897) is 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde is Cc1ccc(N[C@@H]2CCCN(C(=O)c3ccc(C=O)cc3)C2)cc1C.
What is the InChIKey of 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde?
The InChIKey is OVERFAXYHIEMTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-5-10-19(12-16(15)2)22-20-4-3-11-23(13-20)21(25)18-8-6-17(14-24)7-9-18/h5-10,12,14,20,22H,3-4,11,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde?
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde has a molecular weight of 336.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 42462897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).