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

C21H35IN4O2 — CID 109426535

IUPACN-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-17(3)24-20(26)11-14-23-21(22-5-2)25-15-12-19(13-16-25)27-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyGBLAVZDYHLGAKZ-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.42
Rot. Bonds8

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

N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide (PubChem CID 109426535) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
PubChem CID109426535
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-17(3)24-20(26)11-14-23-21(22-5-2)25-15-12-19(13-16-25)27-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyGBLAVZDYHLGAKZ-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.42
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'}

Analyze N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide 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

3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
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
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide (CID 109426535) is N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide?
The InChIKey is GBLAVZDYHLGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-17(3)24-20(26)11-14-23-21(22-5-2)25-15-12-19(13-16-25)27-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109426535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).