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

C21H23Cl2N5O — CID 46229088

IUPAC1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NNc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1
InChIInChI=1S/C21H23Cl2N5O/c1-15-14-20(18-4-2-3-5-19(18)24-15)25-21(29)27-26-16-6-8-17(9-7-16)28(12-10-22)13-11-23/h2-9,14,26H,10-13H2,1H3,(H2,24,25,27,29)
InChIKeyWFHMQXRQTQMAOT-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.98
Rot. Bonds8

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

1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea (PubChem CID 46229088) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea
PubChem CID46229088
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NNc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1
InChIInChI=1S/C21H23Cl2N5O/c1-15-14-20(18-4-2-3-5-19(18)24-15)25-21(29)27-26-16-6-8-17(9-7-16)28(12-10-22)13-11-23/h2-9,14,26H,10-13H2,1H3,(H2,24,25,27,29)
InChIKeyWFHMQXRQTQMAOT-UHFFFAOYSA-N
XLogP4.98
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea (CID 46229088) is 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NNc2ccc(N(CCCl)CCCl)cc2)c2ccccc2n1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is WFHMQXRQTQMAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-15-14-20(18-4-2-3-5-19(18)24-15)25-21(29)27-26-16-6-8-17(9-7-16)28(12-10-22)13-11-23/h2-9,14,26H,10-13H2,1H3,(H2,24,25,27,29).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea?
1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 432.36 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]anilino]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 46229088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).