3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide

C12H21N5O — CID 54997728

IUPAC3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCc1nccn1CCN(CC/C(N)=N/O)C1CC1
InChIInChI=1S/C12H21N5O/c1-10-14-5-7-16(10)8-9-17(11-2-3-11)6-4-12(13)15-18/h5,7,11,18H,2-4,6,8-9H2,1H3,(H2,13,15)
InChIKeyRYACIEVHFDNGBI-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.79
Rot. Bonds7

About 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide

3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 54997728) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID54997728
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCc1nccn1CCN(CC/C(N)=N/O)C1CC1
InChIInChI=1S/C12H21N5O/c1-10-14-5-7-16(10)8-9-17(11-2-3-11)6-4-12(13)15-18/h5,7,11,18H,2-4,6,8-9H2,1H3,(H2,13,15)
InChIKeyRYACIEVHFDNGBI-UHFFFAOYSA-N
XLogP0.79
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide (CID 54997728) is 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide is Cc1nccn1CCN(CC/C(N)=N/O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is RYACIEVHFDNGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10-14-5-7-16(10)8-9-17(11-2-3-11)6-4-12(13)15-18/h5,7,11,18H,2-4,6,8-9H2,1H3,(H2,13,15).
What are the key properties of 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide?
3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 251.33 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54997728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).