3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

C20H33IN4O2 — CID 109427886

IUPAC3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(22-13-10-19(25)23-16(2)3)24-14-11-18(12-15-24)26-17-8-6-5-7-9-17;/h5-9,16,18H,4,10-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyHBIHUVPHZPFTRB-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.03
Rot. Bonds7

About 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 109427886) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID109427886
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(22-13-10-19(25)23-16(2)3)24-14-11-18(12-15-24)26-17-8-6-5-7-9-17;/h5-9,16,18H,4,10-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyHBIHUVPHZPFTRB-UHFFFAOYSA-N
XLogP3.03
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109426535
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 109427886) is 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is HBIHUVPHZPFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-21-20(22-13-10-19(25)23-16(2)3)24-14-11-18(12-15-24)26-17-8-6-5-7-9-17;/h5-9,16,18H,4,10-15H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 109427886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).