2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide

C27H34N4O2 — CID 3237125

IUPAC2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H34N4O2/c1-3-30-16-18-31(19-17-30)15-7-14-28-27(32)24-20-26(29-25-9-6-5-8-23(24)25)21-10-12-22(13-11-21)33-4-2/h5-6,8-13,20H,3-4,7,14-19H2,1-2H3,(H,28,32)
InChIKeyUGPIPLKAPNQGSE-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.06
Rot. Bonds9

About 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide (PubChem CID 3237125) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide
PubChem CID3237125
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H34N4O2/c1-3-30-16-18-31(19-17-30)15-7-14-28-27(32)24-20-26(29-25-9-6-5-8-23(24)25)21-10-12-22(13-11-21)33-4-2/h5-6,8-13,20H,3-4,7,14-19H2,1-2H3,(H,28,32)
InChIKeyUGPIPLKAPNQGSE-UHFFFAOYSA-N
XLogP4.06
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide (CID 3237125) is 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
The InChIKey is UGPIPLKAPNQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-30-16-18-31(19-17-30)15-7-14-28-27(32)24-20-26(29-25-9-6-5-8-23(24)25)21-10-12-22(13-11-21)33-4-2/h5-6,8-13,20H,3-4,7,14-19H2,1-2H3,(H,28,32).
What are the key properties of 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 3237125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).