methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate

C22H25N3O2 — CID 158541656

IUPACmethyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H25N3O2/c1-25(21(23)13-14-22(26)27-2)15-7-10-16-17-8-3-5-11-19(17)24-20-12-6-4-9-18(16)20/h3-6,8-9,11-12,23H,7,10,13-15H2,1-2H3/b23-21+
InChIKeyDMLXRTMBOLFKBV-XTQSDGFTSA-N
MW363.46 g/mol
LogP4.18
Rot. Bonds7

About methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate

methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate (PubChem CID 158541656) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate
PubChem CID158541656
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H25N3O2/c1-25(21(23)13-14-22(26)27-2)15-7-10-16-17-8-3-5-11-19(17)24-20-12-6-4-9-18(16)20/h3-6,8-9,11-12,23H,7,10,13-15H2,1-2H3/b23-21+
InChIKeyDMLXRTMBOLFKBV-XTQSDGFTSA-N
XLogP4.18
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate
CID 158541655
11-acridin-9-ylundecanoic acid
CID 10737446
9-(4-methoxybutyl)acridine
CID 54573696
9-(8-acridin-9-yloctyl)acridine
CID 10504492
methyl 4-[methyl-(2-pyridin-4-ylquinoline-4-carbonyl)amino]butanoate
CID 39491212
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
methyl 3-[benzyl-[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]propanoate
CID 55513322
N-[2-(acridin-9-ylamino)ethyl]-N-methylpropanimidamide;azane;chloroplatinum(1+);chloride
CID 91933857
2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid
CID 71509906
methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
CID 66354680
methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
CID 63884090
methyl 3-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxypropanoate
CID 71063625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate?
The IUPAC name of methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate (CID 158541656) is methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate.
What is the SMILES notation for methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate?
The canonical SMILES for methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate is [H]/N=C(\CCC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12.
What is the InChIKey of methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate?
The InChIKey is DMLXRTMBOLFKBV-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25(21(23)13-14-22(26)27-2)15-7-10-16-17-8-3-5-11-19(17)24-20-12-6-4-9-18(16)20/h3-6,8-9,11-12,23H,7,10,13-15H2,1-2H3/b23-21+.
What are the key properties of methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate?
methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate has a molecular weight of 363.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate is sourced from PubChem (CID 158541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).