2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5O — CID 111365784

IUPAC2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H35N5O.HI/c1-5-22-21(24-14-20(27)25(3)4)23-13-18-8-10-19(11-9-18)16-26-12-6-7-17(2)15-26;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeySOAVHODGEMNSHY-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.68
Rot. Bonds7

About 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365784) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365784
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H35N5O.HI/c1-5-22-21(24-14-20(27)25(3)4)23-13-18-8-10-19(11-9-18)16-26-12-6-7-17(2)15-26;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeySOAVHODGEMNSHY-UHFFFAOYSA-N
XLogP2.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.68
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 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;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-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874867
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111406583
2-[[N'-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365000
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318365
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929604

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365784) is 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SOAVHODGEMNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-5-22-21(24-14-20(27)25(3)4)23-13-18-8-10-19(11-9-18)16-26-12-6-7-17(2)15-26;/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).