5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide

C12H26N4O — CID 107223310

IUPAC5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CCCCN1CCCN(CCO)CC1
InChIInChI=1S/C12H26N4O/c13-12(14)4-1-2-5-15-6-3-7-16(9-8-15)10-11-17/h17H,1-11H2,(H3,13,14)
InChIKeyRJRAECXWPGAXLU-UHFFFAOYSA-N
MW242.37 g/mol
LogP0.09
Rot. Bonds7

About 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide

5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide (PubChem CID 107223310) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide
PubChem CID107223310
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CCCCN1CCCN(CCO)CC1
InChIInChI=1S/C12H26N4O/c13-12(14)4-1-2-5-15-6-3-7-16(9-8-15)10-11-17/h17H,1-11H2,(H3,13,14)
InChIKeyRJRAECXWPGAXLU-UHFFFAOYSA-N
XLogP0.09
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.09
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 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide?
The IUPAC name of 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide (CID 107223310) is 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide?
The canonical SMILES for 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide is [H]/N=C(\N)CCCCN1CCCN(CCO)CC1.
What is the InChIKey of 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide?
The InChIKey is RJRAECXWPGAXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O/c13-12(14)4-1-2-5-15-6-3-7-16(9-8-15)10-11-17/h17H,1-11H2,(H3,13,14).
What are the key properties of 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide?
5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide has a molecular weight of 242.37 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide is sourced from PubChem (CID 107223310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).