1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea

C24H33N5O2 — CID 10251723

IUPAC1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc3ccccc32)cccc1N(C)C
InChIInChI=1S/C24H33N5O2/c1-4-5-8-15-25-24(30)27-23-21(28(2)3)13-9-14-22(23)31-17-10-16-29-18-26-19-11-6-7-12-20(19)29/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3,(H2,25,27,30)
InChIKeyAFXKWXLBLYFGRF-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.88
Rot. Bonds11

About 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea

1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (PubChem CID 10251723) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
PubChem CID10251723
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cnc3ccccc32)cccc1N(C)C
InChIInChI=1S/C24H33N5O2/c1-4-5-8-15-25-24(30)27-23-21(28(2)3)13-9-14-22(23)31-17-10-16-29-18-26-19-11-6-7-12-20(19)29/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3,(H2,25,27,30)
InChIKeyAFXKWXLBLYFGRF-UHFFFAOYSA-N
XLogP4.88
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.88
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-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (CID 10251723) is 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cnc3ccccc32)cccc1N(C)C.
What is the InChIKey of 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The InChIKey is AFXKWXLBLYFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-4-5-8-15-25-24(30)27-23-21(28(2)3)13-9-14-22(23)31-17-10-16-29-18-26-19-11-6-7-12-20(19)29/h6-7,9,11-14,18H,4-5,8,10,15-17H2,1-3H3,(H2,25,27,30).
What are the key properties of 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea has a molecular weight of 423.56 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(benzimidazol-1-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is sourced from PubChem (CID 10251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).