(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea

C18H26N6O2 — CID 24835910

IUPAC(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea
SMILESNC(=O)/N=C(/N)CCCOc1ccc2nc(CN3CCCCC3)[nH]c2c1
InChIInChI=1S/C18H26N6O2/c19-16(23-18(20)25)5-4-10-26-13-6-7-14-15(11-13)22-17(21-14)12-24-8-2-1-3-9-24/h6-7,11H,1-5,8-10,12H2,(H,21,22)(H4,19,20,23,25)
InChIKeyMYRSZZXUQZNGBN-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.14
Rot. Bonds7

About (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea

(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea (PubChem CID 24835910) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea.

Molecular Properties

Compound Name(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea
PubChem CID24835910
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea
SMILESNC(=O)/N=C(/N)CCCOc1ccc2nc(CN3CCCCC3)[nH]c2c1
InChIInChI=1S/C18H26N6O2/c19-16(23-18(20)25)5-4-10-26-13-6-7-14-15(11-13)22-17(21-14)12-24-8-2-1-3-9-24/h6-7,11H,1-5,8-10,12H2,(H,21,22)(H4,19,20,23,25)
InChIKeyMYRSZZXUQZNGBN-UHFFFAOYSA-N
XLogP2.14
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea?
The IUPAC name of (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea (CID 24835910) is (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea.
What is the SMILES notation for (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea?
The canonical SMILES for (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea is NC(=O)/N=C(/N)CCCOc1ccc2nc(CN3CCCCC3)[nH]c2c1.
What is the InChIKey of (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea?
The InChIKey is MYRSZZXUQZNGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c19-16(23-18(20)25)5-4-10-26-13-6-7-14-15(11-13)22-17(21-14)12-24-8-2-1-3-9-24/h6-7,11H,1-5,8-10,12H2,(H,21,22)(H4,19,20,23,25).
What are the key properties of (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea?
(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea has a molecular weight of 358.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea is sourced from PubChem (CID 24835910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).