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'}

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

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Related Compounds

N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine
CID 72592940
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile
CID 18334430
3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane
CID 172928514
2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 18334425
3-[(E)-[3,4-dimethyl-10-[3-(pyridin-2-ylmethylamino)propyl]acridin-9-ylidene]amino]oxypropanoic acid;methane
CID 172981080
3-[(9E)-9-ethoxyimino-3,4-dimethylacridin-10-yl]-N-(1-phenylethyl)propan-1-amine
CID 18334577
3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 73430428
2-[2-(benzylamino)ethoxy]butanoic acid
CID 82353059
2-[10-(3-aminopropyl)-9-methoxyimino-5,6-dimethylacridin-1-yl]acetic acid
CID 59906557
10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
CID 56972172
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374

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).