N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide

C23H39N5O2 — CID 111363367

IUPACN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-11-6-12-26-13-9-21(29)10-14-26)28-17-15-27(16-18-28)19-20-30-22-7-4-3-5-8-22/h3-5,7-8,21,29H,2,6,9-20H2,1H3,(H,24,25)
InChIKeyPAXVVJBGCBMYHC-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.50
Rot. Bonds9

About N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide (PubChem CID 111363367) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
PubChem CID111363367
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-11-6-12-26-13-9-21(29)10-14-26)28-17-15-27(16-18-28)19-20-30-22-7-4-3-5-8-22/h3-5,7-8,21,29H,2,6,9-20H2,1H3,(H,24,25)
InChIKeyPAXVVJBGCBMYHC-UHFFFAOYSA-N
XLogP1.50
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363362
N-ethyl-N'-[2-(furan-2-yl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363350
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363347
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367388
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527549
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide (CID 111363367) is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCC(O)CC1)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
The InChIKey is PAXVVJBGCBMYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-2-24-23(25-11-6-12-26-13-9-21(29)10-14-26)28-17-15-27(16-18-28)19-20-30-22-7-4-3-5-8-22/h3-5,7-8,21,29H,2,6,9-20H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide has a molecular weight of 417.60 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).