(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine

C26H35NO5 — CID 15945589

IUPAC(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H31NO.C4H4O4/c1-17(2)23(18(3)4)15-16-24-22(20-12-7-6-8-13-20)21-14-10-9-11-19(21)5;5-3(6)1-2-4(7)8/h6-14,17-18,22H,15-16H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYESYPKIBFTTXAQ-BTJKTKAUSA-N
MW441.57 g/mol
LogP4.93
Rot. Bonds10

About (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine

(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 15945589) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID15945589
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H31NO.C4H4O4/c1-17(2)23(18(3)4)15-16-24-22(20-12-7-6-8-13-20)21-14-10-9-11-19(21)5;5-3(6)1-2-4(7)8/h6-14,17-18,22H,15-16H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYESYPKIBFTTXAQ-BTJKTKAUSA-N
XLogP4.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine (CID 15945589) is (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine is Cc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is YESYPKIBFTTXAQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H31NO.C4H4O4/c1-17(2)23(18(3)4)15-16-24-22(20-12-7-6-8-13-20)21-14-10-9-11-19(21)5;5-3(6)1-2-4(7)8/h6-14,17-18,22H,15-16H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine?
(Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 441.57 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 15945589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).