1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea

C27H25ClN4O2 — CID 22305853

IUPAC1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NN(C(N)=O)c3cccc(Cl)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-27(2,3)18-13-11-17(12-14-18)24-16-22(21-9-4-5-10-23(21)30-24)25(33)31-32(26(29)34)20-8-6-7-19(28)15-20/h4-16H,1-3H3,(H2,29,34)(H,31,33)
InChIKeyJMQJFWNMTSANBD-UHFFFAOYSA-N
MW472.98 g/mol
LogP6.08
Rot. Bonds3

About 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea

1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea (PubChem CID 22305853) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea
PubChem CID22305853
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NN(C(N)=O)c3cccc(Cl)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-27(2,3)18-13-11-17(12-14-18)24-16-22(21-9-4-5-10-23(21)30-24)25(33)31-32(26(29)34)20-8-6-7-19(28)15-20/h4-16H,1-3H3,(H2,29,34)(H,31,33)
InChIKeyJMQJFWNMTSANBD-UHFFFAOYSA-N
XLogP6.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-1-[[2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]urea
CID 22305855
1-(3-chlorophenyl)-1-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]urea
CID 22305850
1-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-1-(4-chlorophenyl)urea
CID 22305706
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148811
2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
CID 6007197
2-(4-tert-butylphenyl)-N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]quinoline-4-carboxamide
CID 4089934
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
CID 46779410
2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]quinoline-4-carboxamide
CID 4052341
1-(4-bromophenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148817
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea?
The IUPAC name of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea (CID 22305853) is 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea?
The canonical SMILES for 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea is CC(C)(C)c1ccc(-c2cc(C(=O)NN(C(N)=O)c3cccc(Cl)c3)c3ccccc3n2)cc1.
What is the InChIKey of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea?
The InChIKey is JMQJFWNMTSANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-27(2,3)18-13-11-17(12-14-18)24-16-22(21-9-4-5-10-23(21)30-24)25(33)31-32(26(29)34)20-8-6-7-19(28)15-20/h4-16H,1-3H3,(H2,29,34)(H,31,33).
What are the key properties of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea?
1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea has a molecular weight of 472.98 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-1-(3-chlorophenyl)urea is sourced from PubChem (CID 22305853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).