1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea

C25H31N5O4 — CID 10479623

IUPAC1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H31N5O4/c1-3-4-5-13-26-25(31)28-24-19(2)9-6-12-23(24)34-15-8-14-29-17-22(27-18-29)20-10-7-11-21(16-20)30(32)33/h6-7,9-12,16-18H,3-5,8,13-15H2,1-2H3,(H2,26,28,31)
InChIKeySTGJPZYRAQXYIG-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.55
Rot. Bonds12

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

1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (PubChem CID 10479623) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
PubChem CID10479623
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H31N5O4/c1-3-4-5-13-26-25(31)28-24-19(2)9-6-12-23(24)34-15-8-14-29-17-22(27-18-29)20-10-7-11-21(16-20)30(32)33/h6-7,9-12,16-18H,3-5,8,13-15H2,1-2H3,(H2,26,28,31)
InChIKeySTGJPZYRAQXYIG-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-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea (CID 10479623) is 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The InChIKey is STGJPZYRAQXYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-3-4-5-13-26-25(31)28-24-19(2)9-6-12-23(24)34-15-8-14-29-17-22(27-18-29)20-10-7-11-21(16-20)30(32)33/h6-7,9-12,16-18H,3-5,8,13-15H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-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-methyl-6-[3-[4-(3-nitrophenyl)imidazol-1-yl]propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10479623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).