4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride

C17H27Cl3N6O2 — CID 137321864

IUPAC4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(/CCCOc1ccc2nc(CN3CCCC3)[nH]c2c1)NC(N)=O
InChIInChI=1S/C17H24N6O2.3ClH/c18-15(22-17(19)24)4-3-9-25-12-5-6-13-14(10-12)21-16(20-13)11-23-7-1-2-8-23;;;/h5-6,10H,1-4,7-9,11H2,(H,20,21)(H4,18,19,22,24);3*1H
InChIKeyDDDGHRQYASYUTE-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.23
Rot. Bonds7

About 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride

4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride (PubChem CID 137321864) has the molecular formula C17H27Cl3N6O2 and a molecular weight of 453.80 g/mol. Its IUPAC name is 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride.

Molecular Properties

Compound Name4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride
PubChem CID137321864
Molecular FormulaC17H27Cl3N6O2
Molecular Weight453.80 g/mol
Exact Mass452.13
IUPAC Name4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(/CCCOc1ccc2nc(CN3CCCC3)[nH]c2c1)NC(N)=O
InChIInChI=1S/C17H24N6O2.3ClH/c18-15(22-17(19)24)4-3-9-25-12-5-6-13-14(10-12)21-16(20-13)11-23-7-1-2-8-23;;;/h5-6,10H,1-4,7-9,11H2,(H,20,21)(H4,18,19,22,24);3*1H
InChIKeyDDDGHRQYASYUTE-UHFFFAOYSA-N
XLogP3.23
TPSA120.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride?
The IUPAC name of 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride (CID 137321864) is 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride.
What is the SMILES notation for 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride?
The canonical SMILES for 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride is Cl.Cl.Cl.[H]/N=C(/CCCOc1ccc2nc(CN3CCCC3)[nH]c2c1)NC(N)=O.
What is the InChIKey of 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride?
The InChIKey is DDDGHRQYASYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.3ClH/c18-15(22-17(19)24)4-3-9-25-12-5-6-13-14(10-12)21-16(20-13)11-23-7-1-2-8-23;;;/h5-6,10H,1-4,7-9,11H2,(H,20,21)(H4,18,19,22,24);3*1H.
What are the key properties of 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride?
4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride has a molecular weight of 453.80 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butanimidoylurea;trihydrochloride is sourced from PubChem (CID 137321864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).