4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide

C23H37N5O2 — CID 111419647

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H37N5O2/c1-2-24-23(25-17-20-9-5-6-10-21(20)19-29)28-15-13-26(14-16-28)18-22(30)27-11-7-3-4-8-12-27/h5-6,9-10,29H,2-4,7-8,11-19H2,1H3,(H,24,25)
InChIKeyYANILXJXLVKPOX-UHFFFAOYSA-N
MW415.58 g/mol
LogP1.66
Rot. Bonds6

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111419647) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111419647
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H37N5O2/c1-2-24-23(25-17-20-9-5-6-10-21(20)19-29)28-15-13-26(14-16-28)18-22(30)27-11-7-3-4-8-12-27/h5-6,9-10,29H,2-4,7-8,11-19H2,1H3,(H,24,25)
InChIKeyYANILXJXLVKPOX-UHFFFAOYSA-N
XLogP1.66
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111367709
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
N-ethyl-N'-[3-(1H-indol-3-yl)propyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111982382
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide
CID 111419615
N'-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955946
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419914
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111419689
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111419673
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419633
N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956588

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111419647) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccccc1CO)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is YANILXJXLVKPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-2-24-23(25-17-20-9-5-6-10-21(20)19-29)28-15-13-26(14-16-28)18-22(30)27-11-7-3-4-8-12-27/h5-6,9-10,29H,2-4,7-8,11-19H2,1H3,(H,24,25).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 415.58 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111419647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).