4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde

C22H29N3O2 — CID 170576612

IUPAC4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
SMILESCCOc1ccccc1-c1ccc(N2CCN(C=O)CC2CC)c(CN)c1
InChIInChI=1S/C22H29N3O2/c1-3-19-15-24(16-26)11-12-25(19)21-10-9-17(13-18(21)14-23)20-7-5-6-8-22(20)27-4-2/h5-10,13,16,19H,3-4,11-12,14-15,23H2,1-2H3
InChIKeySTNCPQMWQUVFST-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.27
Rot. Bonds7

About 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde

4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde (PubChem CID 170576612) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
PubChem CID170576612
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
SMILESCCOc1ccccc1-c1ccc(N2CCN(C=O)CC2CC)c(CN)c1
InChIInChI=1S/C22H29N3O2/c1-3-19-15-24(16-26)11-12-25(19)21-10-9-17(13-18(21)14-23)20-7-5-6-8-22(20)27-4-2/h5-10,13,16,19H,3-4,11-12,14-15,23H2,1-2H3
InChIKeySTNCPQMWQUVFST-UHFFFAOYSA-N
XLogP3.27
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde (CID 170576612) is 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde is CCOc1ccccc1-c1ccc(N2CCN(C=O)CC2CC)c(CN)c1.
What is the InChIKey of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde?
The InChIKey is STNCPQMWQUVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-19-15-24(16-26)11-12-25(19)21-10-9-17(13-18(21)14-23)20-7-5-6-8-22(20)27-4-2/h5-10,13,16,19H,3-4,11-12,14-15,23H2,1-2H3.
What are the key properties of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde?
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde has a molecular weight of 367.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde is sourced from PubChem (CID 170576612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).