but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline

C31H34N2O6 — CID 70531926

IUPACbut-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline
SMILESCOc1ccccc1OC1=CCN(CCCN(c2ccccc2)c2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30N2O2.C4H4O4/c1-30-26-15-8-9-16-27(26)31-25-17-21-28(22-18-25)19-10-20-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;5-3(6)1-2-4(7)8/h2-9,11-17H,10,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLWKZJBLOZAVEJR-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.60
Rot. Bonds11

About but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline

but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline (PubChem CID 70531926) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline
PubChem CID70531926
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Namebut-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline
SMILESCOc1ccccc1OC1=CCN(CCCN(c2ccccc2)c2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H30N2O2.C4H4O4/c1-30-26-15-8-9-16-27(26)31-25-17-21-28(22-18-25)19-10-20-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;5-3(6)1-2-4(7)8/h2-9,11-17H,10,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLWKZJBLOZAVEJR-UHFFFAOYSA-N
XLogP5.60
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?
The IUPAC name of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline (CID 70531926) is but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline.
What is the SMILES notation for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?
The canonical SMILES for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline is COc1ccccc1OC1=CCN(CCCN(c2ccccc2)c2ccccc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?
The InChIKey is LWKZJBLOZAVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C4H4O4/c1-30-26-15-8-9-16-27(26)31-25-17-21-28(22-18-25)19-10-20-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;5-3(6)1-2-4(7)8/h2-9,11-17H,10,18-22H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?
but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline has a molecular weight of 530.62 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline is sourced from PubChem (CID 70531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).