2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid

C11H16N2O3 — CID 61397796

IUPAC2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1CCCNCC1
InChIInChI=1S/C11H16N2O3/c14-11(15)9-2-7-16-10(9)8-13-5-1-3-12-4-6-13/h2,7,12H,1,3-6,8H2,(H,14,15)
InChIKeyDZVHEJOHBRZOCV-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.77
Rot. Bonds3

About 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid

2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid (PubChem CID 61397796) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
PubChem CID61397796
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1CCCNCC1
InChIInChI=1S/C11H16N2O3/c14-11(15)9-2-7-16-10(9)8-13-5-1-3-12-4-6-13/h2,7,12H,1,3-6,8H2,(H,14,15)
InChIKeyDZVHEJOHBRZOCV-UHFFFAOYSA-N
XLogP0.77
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,4-diazepan-1-ylmethyl)furan-3-carbohydrazide
CID 63577489
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735
2-[(4-propan-2-ylpiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 43585427
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 106836382
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
CID 43477648
5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 62267643
[2-(piperazin-1-ylmethyl)furan-3-yl]methanethiol
CID 82508549
2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide
CID 63583335

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid (CID 61397796) is 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid is O=C(O)c1ccoc1CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The InChIKey is DZVHEJOHBRZOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-11(15)9-2-7-16-10(9)8-13-5-1-3-12-4-6-13/h2,7,12H,1,3-6,8H2,(H,14,15).
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 61397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).