9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid

C25H22Cl2N4O3 — CID 87746196

IUPAC9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1c2ccccc2nc2c(C(=O)O)cccc12
InChIInChI=1S/C25H22Cl2N4O3/c26-12-14-31(15-13-27)17-10-8-16(9-11-17)28-25(34)30-22-18-4-1-2-7-21(18)29-23-19(22)5-3-6-20(23)24(32)33/h1-11H,12-15H2,(H,32,33)(H2,28,29,30,34)
InChIKeyPZXGNJVKIXHIHC-UHFFFAOYSA-N
MW497.38 g/mol
LogP6.01
Rot. Bonds8

About 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid

9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid (PubChem CID 87746196) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid.

Molecular Properties

Compound Name9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid
PubChem CID87746196
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1c2ccccc2nc2c(C(=O)O)cccc12
InChIInChI=1S/C25H22Cl2N4O3/c26-12-14-31(15-13-27)17-10-8-16(9-11-17)28-25(34)30-22-18-4-1-2-7-21(18)29-23-19(22)5-3-6-20(23)24(32)33/h1-11H,12-15H2,(H,32,33)(H2,28,29,30,34)
InChIKeyPZXGNJVKIXHIHC-UHFFFAOYSA-N
XLogP6.01
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid?
The IUPAC name of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid (CID 87746196) is 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid.
What is the SMILES notation for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid?
The canonical SMILES for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid is O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1c2ccccc2nc2c(C(=O)O)cccc12.
What is the InChIKey of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid?
The InChIKey is PZXGNJVKIXHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c26-12-14-31(15-13-27)17-10-8-16(9-11-17)28-25(34)30-22-18-4-1-2-7-21(18)29-23-19(22)5-3-6-20(23)24(32)33/h1-11H,12-15H2,(H,32,33)(H2,28,29,30,34).
What are the key properties of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid?
9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid has a molecular weight of 497.38 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid is sourced from PubChem (CID 87746196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).