N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide

C16H31IN4O — CID 111145045

IUPACN-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCCC(C)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-3-17-16(20-11-5-6-13(2)12-20)18-10-4-7-15(21)19-14-8-9-14;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyLVNXYYLHMUNOMM-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.36
Rot. Bonds6

About N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide (PubChem CID 111145045) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
PubChem CID111145045
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC NameN-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCCC(C)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-3-17-16(20-11-5-6-13(2)12-20)18-10-4-7-15(21)19-14-8-9-14;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyLVNXYYLHMUNOMM-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110956221
N-cyclohexyl-3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propanamide
CID 111144644
N-ethyl-N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144639
N-cyclopropyl-4-[[ethylamino-[4-(2-methylpropyl)piperazin-1-yl]methylidene]amino]butanamide
CID 111326982
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-ethyl-3-methyl-N'-[4-(2-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111145411
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145493
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443764
1-[4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111145118
N-ethyl-N'-(5-methoxypentyl)-3-methylpiperidine-1-carboximidamide
CID 111144570

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide (CID 111145045) is N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCCC(C)C1.I.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide?
The InChIKey is LVNXYYLHMUNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-3-17-16(20-11-5-6-13(2)12-20)18-10-4-7-15(21)19-14-8-9-14;/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 111145045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).