but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide

C28H33N3O5 — CID 67930085

IUPACbut-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide
SMILESCCN(CC)CCC(NC(=O)Cc1ccc2ccccc2n1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H29N3O.C4H4O4/c1-3-27(4-2)17-16-23(19-10-6-5-7-11-19)26-24(28)18-21-15-14-20-12-8-9-13-22(20)25-21;5-3(6)1-2-4(7)8/h5-15,23H,3-4,16-18H2,1-2H3,(H,26,28);1-2H,(H,5,6)(H,7,8)
InChIKeyHIVPZEZBVFNZFN-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.08
Rot. Bonds11

About but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide

but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide (PubChem CID 67930085) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide
PubChem CID67930085
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namebut-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide
SMILESCCN(CC)CCC(NC(=O)Cc1ccc2ccccc2n1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H29N3O.C4H4O4/c1-3-27(4-2)17-16-23(19-10-6-5-7-11-19)26-24(28)18-21-15-14-20-12-8-9-13-22(20)25-21;5-3(6)1-2-4(7)8/h5-15,23H,3-4,16-18H2,1-2H3,(H,26,28);1-2H,(H,5,6)(H,7,8)
InChIKeyHIVPZEZBVFNZFN-UHFFFAOYSA-N
XLogP4.08
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide?
The IUPAC name of but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide (CID 67930085) is but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide.
What is the SMILES notation for but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide?
The canonical SMILES for but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide is CCN(CC)CCC(NC(=O)Cc1ccc2ccccc2n1)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide?
The InChIKey is HIVPZEZBVFNZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.C4H4O4/c1-3-27(4-2)17-16-23(19-10-6-5-7-11-19)26-24(28)18-21-15-14-20-12-8-9-13-22(20)25-21;5-3(6)1-2-4(7)8/h5-15,23H,3-4,16-18H2,1-2H3,(H,26,28);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide?
but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide has a molecular weight of 491.59 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[3-(diethylamino)-1-phenylpropyl]-2-quinolin-2-ylacetamide is sourced from PubChem (CID 67930085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).