1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea

C20H21ClN4O2 — CID 44544375

IUPAC1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H21ClN4O2/c1-27-19-6-3-2-5-17(19)25-20(26)24-11-4-10-22-16-9-12-23-18-13-14(21)7-8-15(16)18/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyCQYZRFNZOJSUKE-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.52
Rot. Bonds7

About 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea

1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea (PubChem CID 44544375) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea
PubChem CID44544375
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H21ClN4O2/c1-27-19-6-3-2-5-17(19)25-20(26)24-11-4-10-22-16-9-12-23-18-13-14(21)7-8-15(16)18/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyCQYZRFNZOJSUKE-UHFFFAOYSA-N
XLogP4.52
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea (CID 44544375) is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The InChIKey is CQYZRFNZOJSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-27-19-6-3-2-5-17(19)25-20(26)24-11-4-10-22-16-9-12-23-18-13-14(21)7-8-15(16)18/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea has a molecular weight of 384.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 44544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).