1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde

C22H27ClN2O — CID 130460378

IUPAC1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde
SMILESCc1ccc([C@@H](C)Nc2cc(N3CCC(C=O)CC3)ccc2Cl)c(C)c1
InChIInChI=1S/C22H27ClN2O/c1-15-4-6-20(16(2)12-15)17(3)24-22-13-19(5-7-21(22)23)25-10-8-18(14-26)9-11-25/h4-7,12-14,17-18,24H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyIJZHFIIXCVNOHH-QGZVFWFLSA-N
MW370.92 g/mol
LogP5.55
Rot. Bonds5

About 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde

1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde (PubChem CID 130460378) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde
PubChem CID130460378
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde
SMILESCc1ccc([C@@H](C)Nc2cc(N3CCC(C=O)CC3)ccc2Cl)c(C)c1
InChIInChI=1S/C22H27ClN2O/c1-15-4-6-20(16(2)12-15)17(3)24-22-13-19(5-7-21(22)23)25-10-8-18(14-26)9-11-25/h4-7,12-14,17-18,24H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyIJZHFIIXCVNOHH-QGZVFWFLSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde (CID 130460378) is 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde is Cc1ccc([C@@H](C)Nc2cc(N3CCC(C=O)CC3)ccc2Cl)c(C)c1.
What is the InChIKey of 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde?
The InChIKey is IJZHFIIXCVNOHH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-15-4-6-20(16(2)12-15)17(3)24-22-13-19(5-7-21(22)23)25-10-8-18(14-26)9-11-25/h4-7,12-14,17-18,24H,8-11H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde?
1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde has a molecular weight of 370.92 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]amino]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 130460378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).