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

C27H26N4O2 — CID 994955

IUPAC1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,3)19-15-13-18(14-16-19)24-17-22(21-11-7-8-12-23(21)29-24)25(32)30-31-26(33)28-20-9-5-4-6-10-20/h4-17H,1-3H3,(H,30,32)(H2,28,31,33)
InChIKeyFHVYMHSLPZJMDF-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.67
Rot. Bonds3

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

1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea (PubChem CID 994955) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea
PubChem CID994955
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,3)19-15-13-18(14-16-19)24-17-22(21-11-7-8-12-23(21)29-24)25(32)30-31-26(33)28-20-9-5-4-6-10-20/h4-17H,1-3H3,(H,30,32)(H2,28,31,33)
InChIKeyFHVYMHSLPZJMDF-UHFFFAOYSA-N
XLogP5.67
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea (CID 994955) is 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea is CC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea?
The InChIKey is FHVYMHSLPZJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-27(2,3)19-15-13-18(14-16-19)24-17-22(21-11-7-8-12-23(21)29-24)25(32)30-31-26(33)28-20-9-5-4-6-10-20/h4-17H,1-3H3,(H,30,32)(H2,28,31,33).
What are the key properties of 1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea?
1-[[2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-3-phenylurea has a molecular weight of 438.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 3 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]-3-phenylurea is sourced from PubChem (CID 994955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).