1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea

C27H27Cl2N5O — CID 69236851

About 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea (PubChem CID 69236851) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea
• PubChem CID: 69236851
• Molecular Formula: C27H27Cl2N5O
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea
• SMILES: Cc1ccccc1-c1cc(-c2cc(NC(=O)NN)ccc2N(CCCl)CCCl)c2ccccc2n1
• InChI: InChI=1S/C27H27Cl2N5O/c1-18-6-2-3-7-20(18)25-17-22(21-8-4-5-9-24(21)32-25)23-16-19(31-27(35)33-30)10-11-26(23)34(14-12-28)15-13-29/h2-11,16-17H,12-15,30H2,1H3,(H2,31,33,35)
• InChIKey: GDQCYQGHKDAQQF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea?

The IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea (CID 69236851) is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea.

What is the SMILES notation for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea?

The canonical SMILES for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea is Cc1ccccc1-c1cc(-c2cc(NC(=O)NN)ccc2N(CCCl)CCCl)c2ccccc2n1.

What is the InChIKey of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea?

The InChIKey is GDQCYQGHKDAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-18-6-2-3-7-20(18)25-17-22(21-8-4-5-9-24(21)32-25)23-16-19(31-27(35)33-30)10-11-26(23)34(14-12-28)15-13-29/h2-11,16-17H,12-15,30H2,1H3,(H2,31,33,35).

What are the key properties of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea?

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea has a molecular weight of 508.45 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea is sourced from PubChem (CID 69236851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).