4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde

C18H24ClN3O2 — CID 45018644

IUPAC4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H24ClN3O2/c19-17-3-1-15(2-4-17)13-20-7-5-16(6-8-20)18(24)22-11-9-21(14-23)10-12-22/h1-4,14,16H,5-13H2
InChIKeyCNCUFUZTWWGWMI-UHFFFAOYSA-N
MW349.86 g/mol
LogP1.85
Rot. Bonds4

About 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde

4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 45018644) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID45018644
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H24ClN3O2/c19-17-3-1-15(2-4-17)13-20-7-5-16(6-8-20)18(24)22-11-9-21(14-23)10-12-22/h1-4,14,16H,5-13H2
InChIKeyCNCUFUZTWWGWMI-UHFFFAOYSA-N
XLogP1.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 4535496
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
4-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 125113468
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 45012300
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 126469034
(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008772

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde (CID 45018644) is 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is CNCUFUZTWWGWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c19-17-3-1-15(2-4-17)13-20-7-5-16(6-8-20)18(24)22-11-9-21(14-23)10-12-22/h1-4,14,16H,5-13H2.
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 349.86 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 45018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).