2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde

C19H20ClNO3 — CID 88880264

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClNO3/c1-23-18-4-2-3-14(13-22)19(18)21-11-9-17(10-12-21)24-16-7-5-15(20)6-8-16/h2-8,13,17H,9-12H2,1H3
InChIKeyKVWBDNQFGHIDBJ-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde

2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde (PubChem CID 88880264) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde
PubChem CID88880264
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClNO3/c1-23-18-4-2-3-14(13-22)19(18)21-11-9-17(10-12-21)24-16-7-5-15(20)6-8-16/h2-8,13,17H,9-12H2,1H3
InChIKeyKVWBDNQFGHIDBJ-UHFFFAOYSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.21
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

2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde
CID 88880192
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde
CID 58423243
ethane;3-methoxy-2-pyrrolidin-1-ylbenzaldehyde;N-methylmethanamine
CID 143920429
2-(3,5-dimethylpiperazin-1-yl)-3-methoxybenzaldehyde
CID 76782314
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfanyl-N-hydroxy-6-methoxybenzamide
CID 142096195
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde
CID 88880163
5-[4-(4-chlorophenoxy)piperidin-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbaldehyde
CID 88880144
2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-methylpyridine-3-carbaldehyde
CID 88880056
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
4-(4-chlorophenoxy)-1-ethylpiperidine;ethane
CID 143698369

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde (CID 88880264) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde is COc1cccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde?
The InChIKey is KVWBDNQFGHIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-23-18-4-2-3-14(13-22)19(18)21-11-9-17(10-12-21)24-16-7-5-15(20)6-8-16/h2-8,13,17H,9-12H2,1H3.
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde has a molecular weight of 345.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde is sourced from PubChem (CID 88880264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).