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

C27H26Cl2N4O — CID 69237876

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
SMILESCc1cccc(-c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H26Cl2N4O/c1-19-5-4-6-20(17-19)25-18-26(23-7-2-3-8-24(23)31-25)32-27(34)30-21-9-11-22(12-10-21)33(15-13-28)16-14-29/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,34)
InChIKeyOZKLGARNAYXMFU-UHFFFAOYSA-N
MW493.44 g/mol
LogP7.14
Rot. Bonds8

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

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea (PubChem CID 69237876) has the molecular formula C27H26Cl2N4O and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
PubChem CID69237876
Molecular FormulaC27H26Cl2N4O
Molecular Weight493.44 g/mol
Exact Mass492.15
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
SMILESCc1cccc(-c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C27H26Cl2N4O/c1-19-5-4-6-20(17-19)25-18-26(23-7-2-3-8-24(23)31-25)32-27(34)30-21-9-11-22(12-10-21)33(15-13-28)16-14-29/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,34)
InChIKeyOZKLGARNAYXMFU-UHFFFAOYSA-N
XLogP7.14
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea (CID 69237876) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea is Cc1cccc(-c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c3ccccc3n2)c1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea?
The InChIKey is OZKLGARNAYXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O/c1-19-5-4-6-20(17-19)25-18-26(23-7-2-3-8-24(23)31-25)32-27(34)30-21-9-11-22(12-10-21)33(15-13-28)16-14-29/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,34).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea has a molecular weight of 493.44 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea is sourced from PubChem (CID 69237876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).