2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol

C11H23N3O — CID 107226623

IUPAC2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol
SMILES[H]/N=C(\CCC)N1CCCN(CCO)CC1
InChIInChI=1S/C11H23N3O/c1-2-4-11(12)14-6-3-5-13(7-8-14)9-10-15/h12,15H,2-10H2,1H3/b12-11+
InChIKeyQTVCGNNLLAPUJI-VAWYXSNFSA-N
MW213.32 g/mol
LogP0.76
Rot. Bonds4

About 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol

2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol (PubChem CID 107226623) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol
PubChem CID107226623
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol
SMILES[H]/N=C(\CCC)N1CCCN(CCO)CC1
InChIInChI=1S/C11H23N3O/c1-2-4-11(12)14-6-3-5-13(7-8-14)9-10-15/h12,15H,2-10H2,1H3/b12-11+
InChIKeyQTVCGNNLLAPUJI-VAWYXSNFSA-N
XLogP0.76
TPSA50.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-propylpiperazin-1-yl)butan-1-imine
CID 63178941
1-(4-ethyl-1,4-diazepan-1-yl)propan-1-imine
CID 130645559
propan-1-ol;2-pyrrolidin-1-ylethanol
CID 174908040
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
1-(3,4-dimethylpiperazin-1-yl)butan-1-imine
CID 63603592
6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylhexanimidamide
CID 107223309
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 80695797
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
N,N-dimethyl-2-(4-propanimidoylpiperazin-1-yl)ethanamine
CID 63174383
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
4-propylpiperazine-1-carboximidamide
CID 18176782

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol?
The IUPAC name of 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol (CID 107226623) is 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol.
What is the SMILES notation for 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol?
The canonical SMILES for 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol is [H]/N=C(\CCC)N1CCCN(CCO)CC1.
What is the InChIKey of 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol?
The InChIKey is QTVCGNNLLAPUJI-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H23N3O/c1-2-4-11(12)14-6-3-5-13(7-8-14)9-10-15/h12,15H,2-10H2,1H3/b12-11+.
What are the key properties of 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol?
2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol has a molecular weight of 213.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol is sourced from PubChem (CID 107226623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).