(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine

C25H32N2O5 — CID 19748850

IUPAC(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1CN(c2ccccc2)c2ccccc2O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-3-14-22(15-4-2)16-19-17-23(18-10-6-5-7-11-18)20-12-8-9-13-21(20)24-19;5-3(6)1-2-4(7)8/h5-13,19H,3-4,14-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLLJSDTUMVBSIY-WLHGVMLRSA-N
MW440.54 g/mol
LogP4.42
Rot. Bonds9

About (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine

(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine (PubChem CID 19748850) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine
PubChem CID19748850
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1CN(c2ccccc2)c2ccccc2O1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-3-14-22(15-4-2)16-19-17-23(18-10-6-5-7-11-18)20-12-8-9-13-21(20)24-19;5-3(6)1-2-4(7)8/h5-13,19H,3-4,14-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLLJSDTUMVBSIY-WLHGVMLRSA-N
XLogP4.42
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
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-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine (CID 19748850) is (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine is CCCN(CCC)CC1CN(c2ccccc2)c2ccccc2O1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine?
The InChIKey is HLLJSDTUMVBSIY-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H28N2O.C4H4O4/c1-3-14-22(15-4-2)16-19-17-23(18-10-6-5-7-11-18)20-12-8-9-13-21(20)24-19;5-3(6)1-2-4(7)8/h5-13,19H,3-4,14-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine?
(E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine has a molecular weight of 440.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 19748850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).