1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea

C28H39N5O — CID 10457030

IUPAC1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(CCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C28H39N5O/c1-5-6-11-19-29-28(34)31-27-24(17-13-18-25(27)32(3)4)16-10-12-20-33-21-30-26(22(33)2)23-14-8-7-9-15-23/h7-9,13-15,17-18,21H,5-6,10-12,16,19-20H2,1-4H3,(H2,29,31,34)
InChIKeyFLASAYJQWIWHOK-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.26
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea (PubChem CID 10457030) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea
PubChem CID10457030
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(CCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C28H39N5O/c1-5-6-11-19-29-28(34)31-27-24(17-13-18-25(27)32(3)4)16-10-12-20-33-21-30-26(22(33)2)23-14-8-7-9-15-23/h7-9,13-15,17-18,21H,5-6,10-12,16,19-20H2,1-4H3,(H2,29,31,34)
InChIKeyFLASAYJQWIWHOK-UHFFFAOYSA-N
XLogP6.26
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.26
H-Bond Donors ≤ 52
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-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea (CID 10457030) is 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(CCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea?
The InChIKey is FLASAYJQWIWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c1-5-6-11-19-29-28(34)31-27-24(17-13-18-25(27)32(3)4)16-10-12-20-33-21-30-26(22(33)2)23-14-8-7-9-15-23/h7-9,13-15,17-18,21H,5-6,10-12,16,19-20H2,1-4H3,(H2,29,31,34).
What are the key properties of 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea has a molecular weight of 461.65 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10457030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).