3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide

C11H24N4O — CID 107223305

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCN(CCO)CC1
InChIInChI=1S/C11H24N4O/c1-10(11(12)13)9-15-4-2-3-14(5-6-15)7-8-16/h10,16H,2-9H2,1H3,(H3,12,13)
InChIKeyPTPLPMWCDAULDQ-UHFFFAOYSA-N
MW228.34 g/mol
LogP-0.44
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide

3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide (PubChem CID 107223305) has the molecular formula C11H24N4O and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
PubChem CID107223305
Molecular FormulaC11H24N4O
Molecular Weight228.34 g/mol
Exact Mass228.20
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCN(CCO)CC1
InChIInChI=1S/C11H24N4O/c1-10(11(12)13)9-15-4-2-3-14(5-6-15)7-8-16/h10,16H,2-9H2,1H3,(H3,12,13)
InChIKeyPTPLPMWCDAULDQ-UHFFFAOYSA-N
XLogP-0.44
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
CID 107223319
3-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylpropanimidamide
CID 43592135
3-[2-Hydroxyethyl(methyl)amino]-2-methylpropanimidamide
CID 60961567
3-[Ethyl(2-hydroxyethyl)amino]-2-methylpropanimidamide
CID 60980766
3-[Bis(2-hydroxyethyl)amino]-2-methylpropanimidamide
CID 61233758
3-[2-Hydroxyethyl(propyl)amino]-2-methylpropanimidamide
CID 61425042
3-[Butyl(2-hydroxyethyl)amino]-2-methylpropanimidamide
CID 61445930
3-[2-Hydroxyethyl(propan-2-yl)amino]-2-methylpropanimidamide
CID 61579360
3-[2-Hydroxypropyl(methyl)amino]-2-methylpropanimidamide
CID 62334644
N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanimidamide
CID 107223242
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanimidamide
CID 107223244
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide
CID 107223252

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide (CID 107223305) is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CCCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide?
The InChIKey is PTPLPMWCDAULDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O/c1-10(11(12)13)9-15-4-2-3-14(5-6-15)7-8-16/h10,16H,2-9H2,1H3,(H3,12,13).
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide?
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide has a molecular weight of 228.34 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide is sourced from PubChem (CID 107223305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).