(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine

C31H37N3O6 — CID 44537347

IUPAC(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(COc2ccnc(NCCCOc3cccc(CN4CCCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N3O2.C4H4O4/c1-3-9-23(10-4-1)22-32-26-13-15-29-27(20-26)28-14-8-18-31-25-12-7-11-24(19-25)21-30-16-5-2-6-17-30;5-3(6)1-2-4(7)8/h1,3-4,7,9-13,15,19-20H,2,5-6,8,14,16-18,21-22H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXFUIEDQUDXTKR-BTJKTKAUSA-N
MW547.65 g/mol
LogP5.24
Rot. Bonds13

About (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine

(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine (PubChem CID 44537347) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
PubChem CID44537347
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(COc2ccnc(NCCCOc3cccc(CN4CCCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N3O2.C4H4O4/c1-3-9-23(10-4-1)22-32-26-13-15-29-27(20-26)28-14-8-18-31-25-12-7-11-24(19-25)21-30-16-5-2-6-17-30;5-3(6)1-2-4(7)8/h1,3-4,7,9-13,15,19-20H,2,5-6,8,14,16-18,21-22H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySXFUIEDQUDXTKR-BTJKTKAUSA-N
XLogP5.24
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine (CID 44537347) is (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine is O=C(O)/C=C\C(=O)O.c1ccc(COc2ccnc(NCCCOc3cccc(CN4CCCCC4)c3)c2)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?
The InChIKey is SXFUIEDQUDXTKR-BTJKTKAUSA-N. The full InChI is InChI=1S/C27H33N3O2.C4H4O4/c1-3-9-23(10-4-1)22-32-26-13-15-29-27(20-26)28-14-8-18-31-25-12-7-11-24(19-25)21-30-16-5-2-6-17-30;5-3(6)1-2-4(7)8/h1,3-4,7,9-13,15,19-20H,2,5-6,8,14,16-18,21-22H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine?
(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine has a molecular weight of 547.65 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine is sourced from PubChem (CID 44537347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).