1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea

C33H31Cl2N5O2 — CID 90682626

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
SMILESCOc1cccc(Nc2cc(-c3ccccc3)nc3ccc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc23)c1
InChIInChI=1S/C33H31Cl2N5O2/c1-42-28-9-5-8-25(20-28)36-32-22-31(23-6-3-2-4-7-23)39-30-15-12-26(21-29(30)32)38-33(41)37-24-10-13-27(14-11-24)40(18-16-34)19-17-35/h2-15,20-22H,16-19H2,1H3,(H,36,39)(H2,37,38,41)
InChIKeyMAAARGJOCYFUOS-UHFFFAOYSA-N
MW600.55 g/mol
LogP8.58
Rot. Bonds11

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea (PubChem CID 90682626) has the molecular formula C33H31Cl2N5O2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
PubChem CID90682626
Molecular FormulaC33H31Cl2N5O2
Molecular Weight600.55 g/mol
Exact Mass599.19
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
SMILESCOc1cccc(Nc2cc(-c3ccccc3)nc3ccc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc23)c1
InChIInChI=1S/C33H31Cl2N5O2/c1-42-28-9-5-8-25(20-28)36-32-22-31(23-6-3-2-4-7-23)39-30-15-12-26(21-29(30)32)38-33(41)37-24-10-13-27(14-11-24)40(18-16-34)19-17-35/h2-15,20-22H,16-19H2,1H3,(H,36,39)(H2,37,38,41)
InChIKeyMAAARGJOCYFUOS-UHFFFAOYSA-N
XLogP8.58
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
CID 69237876
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea
CID 90682611
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea
CID 69237867
6-acetamido-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
CID 18073446
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
methyl 2-[2-(3-chlorophenyl)-6-(phenylcarbamoylamino)quinolin-4-yl]oxyacetate
CID 50827614
carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate
CID 91262311
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea
CID 69237533
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea
CID 69236530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea (CID 90682626) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea is COc1cccc(Nc2cc(-c3ccccc3)nc3ccc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc23)c1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea?
The InChIKey is MAAARGJOCYFUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N5O2/c1-42-28-9-5-8-25(20-28)36-32-22-31(23-6-3-2-4-7-23)39-30-15-12-26(21-29(30)32)38-33(41)37-24-10-13-27(14-11-24)40(18-16-34)19-17-35/h2-15,20-22H,16-19H2,1H3,(H,36,39)(H2,37,38,41).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea has a molecular weight of 600.55 g/mol, XLogP of 8.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea is sourced from PubChem (CID 90682626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).