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

C27H37N5O2 — CID 10367147

IUPAC1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(N(C)C)ccc(C)c1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C27H37N5O2/c1-5-6-10-16-28-27(33)30-25-24(31(3)4)15-14-21(2)26(25)34-18-11-17-32-19-23(29-20-32)22-12-8-7-9-13-22/h7-9,12-15,19-20H,5-6,10-11,16-18H2,1-4H3,(H2,28,30,33)
InChIKeyFEPXBGTVAGOACR-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.71
Rot. Bonds12

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

1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10367147) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10367147
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(N(C)C)ccc(C)c1OCCCn1cnc(-c2ccccc2)c1
InChIInChI=1S/C27H37N5O2/c1-5-6-10-16-28-27(33)30-25-24(31(3)4)15-14-21(2)26(25)34-18-11-17-32-19-23(29-20-32)22-12-8-7-9-13-22/h7-9,12-15,19-20H,5-6,10-11,16-18H2,1-4H3,(H2,28,30,33)
InChIKeyFEPXBGTVAGOACR-UHFFFAOYSA-N
XLogP5.71
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10367147) is 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(N(C)C)ccc(C)c1OCCCn1cnc(-c2ccccc2)c1.
What is the InChIKey of 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is FEPXBGTVAGOACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-5-6-10-16-28-27(33)30-25-24(31(3)4)15-14-21(2)26(25)34-18-11-17-32-19-23(29-20-32)22-12-8-7-9-13-22/h7-9,12-15,19-20H,5-6,10-11,16-18H2,1-4H3,(H2,28,30,33).
What are the key properties of 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 463.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-3-methyl-2-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10367147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).