(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine

C23H31N3O4 — CID 68575205

IUPAC(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1ccnc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.C4H4O4/c1-15(2)13-22(17-8-10-20-11-9-17)14-16-7-12-21-19-6-4-3-5-18(16)19;5-3(6)1-2-4(7)8/h3-7,12,15,17,20H,8-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZVKMHNSDRWZZSF-WLHGVMLRSA-N
MW413.52 g/mol
LogP3.16
Rot. Bonds7

About (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine

(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 68575205) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
PubChem CID68575205
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1ccnc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.C4H4O4/c1-15(2)13-22(17-8-10-20-11-9-17)14-16-7-12-21-19-6-4-3-5-18(16)19;5-3(6)1-2-4(7)8/h3-7,12,15,17,20H,8-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZVKMHNSDRWZZSF-WLHGVMLRSA-N
XLogP3.16
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.16
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 (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine (CID 68575205) is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine is CC(C)CN(Cc1ccnc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is ZVKMHNSDRWZZSF-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H27N3.C4H4O4/c1-15(2)13-22(17-8-10-20-11-9-17)14-16-7-12-21-19-6-4-3-5-18(16)19;5-3(6)1-2-4(7)8/h3-7,12,15,17,20H,8-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine?
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine has a molecular weight of 413.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 68575205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).