2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal

C27H32N4O — CID 174462905

IUPAC2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal
SMILESCc1cc(-c2cccc(N)n2)ccc1CCN1CCN(C(C=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-21-18-24(26-8-5-9-27(28)29-26)11-10-23(21)12-13-30-14-16-31(17-15-30)25(20-32)19-22-6-3-2-4-7-22/h2-11,18,20,25H,12-17,19H2,1H3,(H2,28,29)
InChIKeyBQSJMNQWWFOWIG-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.61
Rot. Bonds8

About 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal

2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal (PubChem CID 174462905) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal.

Molecular Properties

Compound Name2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal
PubChem CID174462905
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal
SMILESCc1cc(-c2cccc(N)n2)ccc1CCN1CCN(C(C=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-21-18-24(26-8-5-9-27(28)29-26)11-10-23(21)12-13-30-14-16-31(17-15-30)25(20-32)19-22-6-3-2-4-7-22/h2-11,18,20,25H,12-17,19H2,1H3,(H2,28,29)
InChIKeyBQSJMNQWWFOWIG-UHFFFAOYSA-N
XLogP3.61
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal?
The IUPAC name of 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal (CID 174462905) is 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal.
What is the SMILES notation for 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal?
The canonical SMILES for 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal is Cc1cc(-c2cccc(N)n2)ccc1CCN1CCN(C(C=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal?
The InChIKey is BQSJMNQWWFOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-21-18-24(26-8-5-9-27(28)29-26)11-10-23(21)12-13-30-14-16-31(17-15-30)25(20-32)19-22-6-3-2-4-7-22/h2-11,18,20,25H,12-17,19H2,1H3,(H2,28,29).
What are the key properties of 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal?
2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal has a molecular weight of 428.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal is sourced from PubChem (CID 174462905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).