benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

C27H35N3O4 — CID 71586908

IUPACbenzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
SMILESCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.O=C(O)c1ccccc1
InChIInChI=1S/C20H29N3O2.C7H6O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-7(9)6-4-2-1-3-5-6/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-5H,(H,8,9)
InChIKeyJULGWEYQFOTHCW-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.87
Rot. Bonds11

About benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide (PubChem CID 71586908) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Namebenzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
PubChem CID71586908
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Namebenzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
SMILESCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.O=C(O)c1ccccc1
InChIInChI=1S/C20H29N3O2.C7H6O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-7(9)6-4-2-1-3-5-6/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-5H,(H,8,9)
InChIKeyJULGWEYQFOTHCW-UHFFFAOYSA-N
XLogP4.87
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
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 benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide?
The IUPAC name of benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide (CID 71586908) is benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide?
The canonical SMILES for benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide is CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide?
The InChIKey is JULGWEYQFOTHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C7H6O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-7(9)6-4-2-1-3-5-6/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide?
benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 71586908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).