N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide

C22H35N5O — CID 110961535

IUPACN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H35N5O/c1-3-23-22(24-13-12-21(28)27-14-8-7-9-19(27)2)26-17-15-25(16-18-26)20-10-5-4-6-11-20/h4-6,10-11,19H,3,7-9,12-18H2,1-2H3,(H,23,24)
InChIKeyVURHYYYBOHDJCD-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.57
Rot. Bonds5

About N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide

N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 110961535) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide
PubChem CID110961535
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H35N5O/c1-3-23-22(24-13-12-21(28)27-14-8-7-9-19(27)2)26-17-15-25(16-18-26)20-10-5-4-6-11-20/h4-6,10-11,19H,3,7-9,12-18H2,1-2H3,(H,23,24)
InChIKeyVURHYYYBOHDJCD-UHFFFAOYSA-N
XLogP2.57
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961532
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N-ethyl-3-morpholin-4-yl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728740
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide (CID 110961535) is N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide is CCN/C(=N\CCC(=O)N1CCCCC1C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is VURHYYYBOHDJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-23-22(24-13-12-21(28)27-14-8-7-9-19(27)2)26-17-15-25(16-18-26)20-10-5-4-6-11-20/h4-6,10-11,19H,3,7-9,12-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide?
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110961535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).