3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde

C18H23ClN2O2 — CID 142911634

IUPAC3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c(Cl)c1
InChIInChI=1S/C18H23ClN2O2/c19-17-11-14(13-22)6-7-16(17)18(23)21-10-2-1-5-15(21)12-20-8-3-4-9-20/h6-7,11,13,15H,1-5,8-10,12H2/t15-/m0/s1
InChIKeyAEUUXGZOJMXING-HNNXBMFYSA-N
MW334.85 g/mol
LogP3.24
Rot. Bonds4

About 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde

3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde (PubChem CID 142911634) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
PubChem CID142911634
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c(Cl)c1
InChIInChI=1S/C18H23ClN2O2/c19-17-11-14(13-22)6-7-16(17)18(23)21-10-2-1-5-15(21)12-20-8-3-4-9-20/h6-7,11,13,15H,1-5,8-10,12H2/t15-/m0/s1
InChIKeyAEUUXGZOJMXING-HNNXBMFYSA-N
XLogP3.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.24
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

(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
(4-amino-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793408
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11964888

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde (CID 142911634) is 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde is O=Cc1ccc(C(=O)N2CCCC[C@H]2CN2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde?
The InChIKey is AEUUXGZOJMXING-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-17-11-14(13-22)6-7-16(17)18(23)21-10-2-1-5-15(21)12-20-8-3-4-9-20/h6-7,11,13,15H,1-5,8-10,12H2/t15-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde?
3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde has a molecular weight of 334.85 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 142911634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).