2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde

C19H29NO3 — CID 7380102

IUPAC2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/t15-,16+
InChIKeyAKJFEVXBGULWHZ-IYBDPMFKSA-N
MW319.44 g/mol
LogP3.64
Rot. Bonds8

About 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde

2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde (PubChem CID 7380102) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
PubChem CID7380102
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/t15-,16+
InChIKeyAKJFEVXBGULWHZ-IYBDPMFKSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991877
2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993790
(3R,5S)-3,5-dimethyl-1-(6-naphthalen-1-yloxyhexyl)piperidine
CID 7377531
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
(2R,6R)-4-[3-(2,6-dimethoxyphenoxy)propyl]-2,6-dimethylmorpholine
CID 2181811
(2S,6S)-4-[3-(2,6-dimethoxyphenoxy)propyl]-2,6-dimethylmorpholine
CID 2181813
2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
CID 88698344
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde (CID 7380102) is 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCCCCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde?
The InChIKey is AKJFEVXBGULWHZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/t15-,16+.
What are the key properties of 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde?
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde has a molecular weight of 319.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 7380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).