9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide

C30H38N6O2 — CID 51033461

IUPAC9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
SMILESCOc1cccc2c(Nc3ccc(CCCNCCN)cc3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C30H38N6O2/c1-36(2)20-19-33-30(37)25-10-4-8-23-27(24-9-5-11-26(38-3)29(24)35-28(23)25)34-22-14-12-21(13-15-22)7-6-17-32-18-16-31/h4-5,8-15,32H,6-7,16-20,31H2,1-3H3,(H,33,37)(H,34,35)
InChIKeySTAZOSLKAJMPHG-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.91
Rot. Bonds13

About 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide

9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide (PubChem CID 51033461) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide.

Molecular Properties

Compound Name9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
PubChem CID51033461
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
SMILESCOc1cccc2c(Nc3ccc(CCCNCCN)cc3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C30H38N6O2/c1-36(2)20-19-33-30(37)25-10-4-8-23-27(24-9-5-11-26(38-3)29(24)35-28(23)25)34-22-14-12-21(13-15-22)7-6-17-32-18-16-31/h4-5,8-15,32H,6-7,16-20,31H2,1-3H3,(H,33,37)(H,34,35)
InChIKeySTAZOSLKAJMPHG-UHFFFAOYSA-N
XLogP3.91
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 90811123
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
CID 1818
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 91466883
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
9-chloro-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 10593362
9-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzo[a]phenazine-11-carboxamide
CID 10112144
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 90842585
9-[3-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[2-[bis(2-chloroethyl)amino]ethoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[3-[bis(2-chloroethyl)aminomethyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;N-[3-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine;N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine
CID 158860940
9-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-2-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 25019857
N-[2-(dimethylamino)ethyl]-4-phenylmethoxybenzo[a]phenazine-11-carboxamide
CID 10114847
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The IUPAC name of 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide (CID 51033461) is 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide.
What is the SMILES notation for 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The canonical SMILES for 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide is COc1cccc2c(Nc3ccc(CCCNCCN)cc3)c3cccc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The InChIKey is STAZOSLKAJMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-36(2)20-19-33-30(37)25-10-4-8-23-27(24-9-5-11-26(38-3)29(24)35-28(23)25)34-22-14-12-21(13-15-22)7-6-17-32-18-16-31/h4-5,8-15,32H,6-7,16-20,31H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide is sourced from PubChem (CID 51033461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).