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

C21H22Cl2N4O — CID 25018311

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1
InChIInChI=1S/C21H22Cl2N4O/c1-15-14-20(18-4-2-3-5-19(18)24-15)26-21(28)25-16-6-8-17(9-7-16)27(12-10-22)13-11-23/h2-9,14H,10-13H2,1H3,(H2,24,25,26,28)
InChIKeyQFFYHGSWSSUPEH-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.47
Rot. Bonds7

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

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 25018311) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID25018311
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1
InChIInChI=1S/C21H22Cl2N4O/c1-15-14-20(18-4-2-3-5-19(18)24-15)26-21(28)25-16-6-8-17(9-7-16)27(12-10-22)13-11-23/h2-9,14H,10-13H2,1H3,(H2,24,25,26,28)
InChIKeyQFFYHGSWSSUPEH-UHFFFAOYSA-N
XLogP5.47
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.47
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'}

Analyze 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gsk163090
CID 11292933
Aminoquinuride
CID 71166
N4-9-Acridinyl-N1,N1-dimethyl-1,4-benzenediamine
CID 25926
SB-408124
CID 4331799
Aminoquinuride hydrochloride
CID 79472
1-[2-(Dimethylamino)quinolin-4-yl]-3-phenylurea
CID 2824465
SB-410220
CID 10065953
1-(2-(Diethylamino)quinazolin-4-yl)-3-phenylurea
CID 10640536
N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carboxamide
CID 11515763
1-[3-[2-[4-(2-Methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea
CID 11397149
1-Ethyl-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea
CID 49850570
1-[3-[2-[4-(2-Methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-propylurea
CID 49850571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea (CID 25018311) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is QFFYHGSWSSUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-15-14-20(18-4-2-3-5-19(18)24-15)26-21(28)25-16-6-8-17(9-7-16)27(12-10-22)13-11-23/h2-9,14H,10-13H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 417.34 g/mol, XLogP of 5.47, 7 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-methylquinolin-4-yl)urea is sourced from PubChem (CID 25018311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).