N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C20H33IN4O — CID 111154040

IUPACN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CC(C)CC(C)C2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-5-7-19(25)23-18-9-6-8-17(11-18)12-22-20(21-4)24-13-15(2)10-16(3)14-24;/h6,8-9,11,15-16H,5,7,10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyCHOJKSGTDBJIHW-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.10
Rot. Bonds5

About N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111154040) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111154040
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CC(C)CC(C)C2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-5-7-19(25)23-18-9-6-8-17(11-18)12-22-20(21-4)24-13-15(2)10-16(3)14-24;/h6,8-9,11,15-16H,5,7,10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyCHOJKSGTDBJIHW-UHFFFAOYSA-N
XLogP4.10
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111153316
2-(dimethylamino)-N-[3-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111210574
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111153392
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[(3-fluorophenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153144
N-benzyl-3-[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111154521
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
N-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109447915
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111154040) is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N\C)N2CC(C)CC(C)C2)c1.I.
What is the InChIKey of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is CHOJKSGTDBJIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-5-7-19(25)23-18-9-6-8-17(11-18)12-22-20(21-4)24-13-15(2)10-16(3)14-24;/h6,8-9,11,15-16H,5,7,10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111154040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).