2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C24H34IN5O2 — CID 111995022

IUPAC2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-18(20-8-4-3-5-9-20)29-13-11-21(12-14-29)28-24(26-2)27-16-19-7-6-10-22(15-19)31-17-23(25)30;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyMARXVXDKYZRGIT-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.06
Rot. Bonds8

About 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111995022) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111995022
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC Name2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(C(C)c2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-18(20-8-4-3-5-9-20)29-13-11-21(12-14-29)28-24(26-2)27-16-19-7-6-10-22(15-19)31-17-23(25)30;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyMARXVXDKYZRGIT-UHFFFAOYSA-N
XLogP3.06
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;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

2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992788
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111996440
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985318
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
2-[3-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985319
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111995022) is 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NC1CCN(C(C)c2ccccc2)CC1.I.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is MARXVXDKYZRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-18(20-8-4-3-5-9-20)29-13-11-21(12-14-29)28-24(26-2)27-16-19-7-6-10-22(15-19)31-17-23(25)30;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H2,25,30)(H2,26,27,28);1H.
What are the key properties of 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[1-(1-phenylethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111995022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).