1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea

C29H39N3O — CID 14995424

IUPAC1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea
SMILESCCCCCCCN(Cc1ccc(CCC(C)C)cc1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C29H39N3O/c1-4-5-6-7-8-21-32(22-25-18-16-24(17-19-25)15-14-23(2)3)29(33)31-28-13-9-12-27-26(28)11-10-20-30-27/h9-13,16-20,23H,4-8,14-15,21-22H2,1-3H3,(H,31,33)
InChIKeyDHAXRYAJLPKWHV-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.83
Rot. Bonds12

About 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea

1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea (PubChem CID 14995424) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea.

Molecular Properties

Compound Name1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea
PubChem CID14995424
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea
SMILESCCCCCCCN(Cc1ccc(CCC(C)C)cc1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C29H39N3O/c1-4-5-6-7-8-21-32(22-25-18-16-24(17-19-25)15-14-23(2)3)29(33)31-28-13-9-12-27-26(28)11-10-20-30-27/h9-13,16-20,23H,4-8,14-15,21-22H2,1-3H3,(H,31,33)
InChIKeyDHAXRYAJLPKWHV-UHFFFAOYSA-N
XLogP7.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea?
The IUPAC name of 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea (CID 14995424) is 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea.
What is the SMILES notation for 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea?
The canonical SMILES for 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea is CCCCCCCN(Cc1ccc(CCC(C)C)cc1)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea?
The InChIKey is DHAXRYAJLPKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-4-5-6-7-8-21-32(22-25-18-16-24(17-19-25)15-14-23(2)3)29(33)31-28-13-9-12-27-26(28)11-10-20-30-27/h9-13,16-20,23H,4-8,14-15,21-22H2,1-3H3,(H,31,33).
What are the key properties of 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea?
1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea has a molecular weight of 445.65 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-[[4-(3-methylbutyl)phenyl]methyl]-3-quinolin-5-ylurea is sourced from PubChem (CID 14995424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).