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

C28H29Cl2N5O3 — CID 69237533

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

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea (PubChem CID 69237533) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea
• PubChem CID: 69237533
• Molecular Formula: C28H29Cl2N5O3
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea
• SMILES: COc1ccc(-c2cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c3ccccc3n2)c(OC)c1
• InChI: InChI=1S/C28H29Cl2N5O3/c1-37-19-8-9-21(27(16-19)38-2)25-17-22(20-5-3-4-6-24(20)33-25)23-15-18(32-28(36)34-31)7-10-26(23)35(13-11-29)14-12-30/h3-10,15-17H,11-14,31H2,1-2H3,(H2,32,34,36)
• InChIKey: UUDZTHVLZJIJSA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 101.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea?

The IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea (CID 69237533) is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea.

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

The canonical SMILES for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea is COc1ccc(-c2cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c3ccccc3n2)c(OC)c1.

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

The InChIKey is UUDZTHVLZJIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-37-19-8-9-21(27(16-19)38-2)25-17-22(20-5-3-4-6-24(20)33-25)23-15-18(32-28(36)34-31)7-10-26(23)35(13-11-29)14-12-30/h3-10,15-17H,11-14,31H2,1-2H3,(H2,32,34,36).

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

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea has a molecular weight of 554.48 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea is sourced from PubChem (CID 69237533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).