1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea

C25H31N5O4 — CID 10412183

IUPAC1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4/c1-3-4-8-15-26-25(31)28-24-21(30(32)33)13-9-14-22(24)34-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31)
InChIKeyQRVNPNWDGJMEQU-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.55
Rot. Bonds12

About 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea

1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea (PubChem CID 10412183) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea
PubChem CID10412183
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4/c1-3-4-8-15-26-25(31)28-24-21(30(32)33)13-9-14-22(24)34-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31)
InChIKeyQRVNPNWDGJMEQU-UHFFFAOYSA-N
XLogP5.55
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea (CID 10412183) is 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea?
The InChIKey is QRVNPNWDGJMEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-3-4-8-15-26-25(31)28-24-21(30(32)33)13-9-14-22(24)34-17-10-16-29-18-27-23(19(29)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea?
1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea has a molecular weight of 465.55 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]-6-nitrophenyl]-3-pentylurea is sourced from PubChem (CID 10412183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).