(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde

C17H26N2O3 — CID 87727301

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde
SMILESCOc1ccc([C@@H](C=O)N2CCNC(C(C)C)C2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(2)14-10-19(8-7-18-14)15(11-20)13-5-6-16(21-3)17(9-13)22-4/h5-6,9,11-12,14-15,18H,7-8,10H2,1-4H3/t14?,15-/m1/s1
InChIKeyLXVKDJOXBNXDLA-YSSOQSIOSA-N
MW306.41 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde

(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde (PubChem CID 87727301) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde
PubChem CID87727301
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde
SMILESCOc1ccc([C@@H](C=O)N2CCNC(C(C)C)C2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(2)14-10-19(8-7-18-14)15(11-20)13-5-6-16(21-3)17(9-13)22-4/h5-6,9,11-12,14-15,18H,7-8,10H2,1-4H3/t14?,15-/m1/s1
InChIKeyLXVKDJOXBNXDLA-YSSOQSIOSA-N
XLogP1.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
1-[bis(4-fluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 20794534
2-(3,4-dimethoxyphenyl)-N,N-diethyl-2-(3-methylpiperazin-1-yl)ethanamine
CID 83978280
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
1-[1-(4-fluorophenyl)propan-2-yl]-3-propan-2-ylpiperazine
CID 64954587
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
2-(4-methoxy-3-propan-2-yloxyphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83979559
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
1-(4-fluoro-2-methoxyphenyl)-3-propan-2-ylpiperazine
CID 64951915
3-[1-(3,4-dimethoxyphenyl)ethyl]-1-(3-phenylpropyl)piperazine
CID 67633791
4-[2-(3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)ethyl]morpholine
CID 112539497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde (CID 87727301) is (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde is COc1ccc([C@@H](C=O)N2CCNC(C(C)C)C2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde?
The InChIKey is LXVKDJOXBNXDLA-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)14-10-19(8-7-18-14)15(11-20)13-5-6-16(21-3)17(9-13)22-4/h5-6,9,11-12,14-15,18H,7-8,10H2,1-4H3/t14?,15-/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde?
(2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde has a molecular weight of 306.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-2-(3-propan-2-ylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87727301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).