1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea

C17H15ClN4O — CID 67753933

IUPAC1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea
SMILESNC(=O)N(N)C(c1cccc(Cl)c1)c1ccnc2ccccc12
InChIInChI=1S/C17H15ClN4O/c18-12-5-3-4-11(10-12)16(22(20)17(19)23)14-8-9-21-15-7-2-1-6-13(14)15/h1-10,16H,20H2,(H2,19,23)
InChIKeyKUZFBDYRICWJJZ-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.23
Rot. Bonds3

About 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea

1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea (PubChem CID 67753933) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea.

Molecular Properties

Compound Name1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea
PubChem CID67753933
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea
SMILESNC(=O)N(N)C(c1cccc(Cl)c1)c1ccnc2ccccc12
InChIInChI=1S/C17H15ClN4O/c18-12-5-3-4-11(10-12)16(22(20)17(19)23)14-8-9-21-15-7-2-1-6-13(14)15/h1-10,16H,20H2,(H2,19,23)
InChIKeyKUZFBDYRICWJJZ-UHFFFAOYSA-N
XLogP3.23
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea?
The IUPAC name of 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea (CID 67753933) is 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea.
What is the SMILES notation for 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea?
The canonical SMILES for 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea is NC(=O)N(N)C(c1cccc(Cl)c1)c1ccnc2ccccc12.
What is the InChIKey of 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea?
The InChIKey is KUZFBDYRICWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-12-5-3-4-11(10-12)16(22(20)17(19)23)14-8-9-21-15-7-2-1-6-13(14)15/h1-10,16H,20H2,(H2,19,23).
What are the key properties of 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea?
1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea has a molecular weight of 326.79 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(3-chlorophenyl)-quinolin-4-ylmethyl]urea is sourced from PubChem (CID 67753933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).