2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane

C30H37N3O3 — CID 172951890

IUPAC2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
SMILESC.CCC(O/N=c1\c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12)C(=O)O
InChIInChI=1S/C29H33N3O3.CH4/c1-4-26(29(33)34)35-31-27-23-13-8-9-14-25(23)32(28-21(3)20(2)15-16-24(27)28)18-10-17-30-19-22-11-6-5-7-12-22;/h5-9,11-16,26,30H,4,10,17-19H2,1-3H3,(H,33,34);1H4/b31-27+;
InChIKeyNCIGTOWDIQLATR-OVXWMHFQSA-N
MW487.64 g/mol
LogP5.92
Rot. Bonds10

About 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane

2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane (PubChem CID 172951890) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane.

Molecular Properties

Compound Name2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
PubChem CID172951890
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
SMILESC.CCC(O/N=c1\c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12)C(=O)O
InChIInChI=1S/C29H33N3O3.CH4/c1-4-26(29(33)34)35-31-27-23-13-8-9-14-25(23)32(28-21(3)20(2)15-16-24(27)28)18-10-17-30-19-22-11-6-5-7-12-22;/h5-9,11-16,26,30H,4,10,17-19H2,1-3H3,(H,33,34);1H4/b31-27+;
InChIKeyNCIGTOWDIQLATR-OVXWMHFQSA-N
XLogP5.92
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane?
The IUPAC name of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane (CID 172951890) is 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane.
What is the SMILES notation for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane?
The canonical SMILES for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane is C.CCC(O/N=c1\c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12)C(=O)O.
What is the InChIKey of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane?
The InChIKey is NCIGTOWDIQLATR-OVXWMHFQSA-N. The full InChI is InChI=1S/C29H33N3O3.CH4/c1-4-26(29(33)34)35-31-27-23-13-8-9-14-25(23)32(28-21(3)20(2)15-16-24(27)28)18-10-17-30-19-22-11-6-5-7-12-22;/h5-9,11-16,26,30H,4,10,17-19H2,1-3H3,(H,33,34);1H4/b31-27+;.
What are the key properties of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane?
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane has a molecular weight of 487.64 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane is sourced from PubChem (CID 172951890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).