3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde

C16H22ClNO3 — CID 107912338

IUPAC3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCCC1CCCCN1C
InChIInChI=1S/C16H22ClNO3/c1-18-7-4-3-5-13(18)6-8-21-16-14(17)9-12(11-19)10-15(16)20-2/h9-11,13H,3-8H2,1-2H3
InChIKeyMJRTYMPTXPRAQR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.41
Rot. Bonds6

About 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde

3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde (PubChem CID 107912338) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde
PubChem CID107912338
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OCCC1CCCCN1C
InChIInChI=1S/C16H22ClNO3/c1-18-7-4-3-5-13(18)6-8-21-16-14(17)9-12(11-19)10-15(16)20-2/h9-11,13H,3-8H2,1-2H3
InChIKeyMJRTYMPTXPRAQR-UHFFFAOYSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.41
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-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
CID 107912359
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-methylpropanamide
CID 62326853
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 62625897
N-[[3-chloro-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 107911151
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde (CID 107912338) is 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde is COc1cc(C=O)cc(Cl)c1OCCC1CCCCN1C.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde?
The InChIKey is MJRTYMPTXPRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-18-7-4-3-5-13(18)6-8-21-16-14(17)9-12(11-19)10-15(16)20-2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde?
3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde has a molecular weight of 311.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 107912338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).