[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate

C36H38Cl2N6O3 — CID 87745891

IUPAC[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12
InChIInChI=1S/C36H38Cl2N6O3/c1-24-11-12-25(40-36(46)47-27-15-13-26(14-16-27)44(20-17-37)21-18-38)23-32(24)42-33-28-7-4-5-10-31(28)41-34-29(33)8-6-9-30(34)35(45)39-19-22-43(2)3/h4-16,23H,17-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42)
InChIKeyRQAAOCGSCWDRFD-UHFFFAOYSA-N
MW673.65 g/mol
LogP7.63
Rot. Bonds13

About [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate

[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate (PubChem CID 87745891) has the molecular formula C36H38Cl2N6O3 and a molecular weight of 673.65 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
PubChem CID87745891
Molecular FormulaC36H38Cl2N6O3
Molecular Weight673.65 g/mol
Exact Mass672.24
IUPAC Name[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12
InChIInChI=1S/C36H38Cl2N6O3/c1-24-11-12-25(40-36(46)47-27-15-13-26(14-16-27)44(20-17-37)21-18-38)23-32(24)42-33-28-7-4-5-10-31(28)41-34-29(33)8-6-9-30(34)35(45)39-19-22-43(2)3/h4-16,23H,17-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42)
InChIKeyRQAAOCGSCWDRFD-UHFFFAOYSA-N
XLogP7.63
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.65
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?
The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate (CID 87745891) is [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate.
What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?
The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12.
What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?
The InChIKey is RQAAOCGSCWDRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O3/c1-24-11-12-25(40-36(46)47-27-15-13-26(14-16-27)44(20-17-37)21-18-38)23-32(24)42-33-28-7-4-5-10-31(28)41-34-29(33)8-6-9-30(34)35(45)39-19-22-43(2)3/h4-16,23H,17-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42).
What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?
[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate has a molecular weight of 673.65 g/mol, XLogP of 7.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate is sourced from PubChem (CID 87745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).