ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H38IN7O3 — CID 111155165

IUPACethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/Cc2nnc(C)n2C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C21H37N7O3.HI/c1-4-31-20(29)18-6-10-28(11-7-18)21(23-16-19-25-24-17(2)26(19)3)22-8-5-9-27-12-14-30-15-13-27;/h18H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyBSWRWEBJNGCWGQ-UHFFFAOYSA-N
MW563.49 g/mol
LogP1.18
Rot. Bonds8

About ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155165) has the molecular formula C21H38IN7O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155165
Molecular FormulaC21H38IN7O3
Molecular Weight563.49 g/mol
Exact Mass563.21
IUPAC Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/Cc2nnc(C)n2C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C21H37N7O3.HI/c1-4-31-20(29)18-6-10-28(11-7-18)21(23-16-19-25-24-17(2)26(19)3)22-8-5-9-27-12-14-30-15-13-27;/h18H,4-16H2,1-3H3,(H,22,23);1H
InChIKeyBSWRWEBJNGCWGQ-UHFFFAOYSA-N
XLogP1.18
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111210976
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111726993
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993822
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111739020
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732986
ethyl 1-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156840
ethyl 1-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504184
methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255096
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946866
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155165) is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/Cc2nnc(C)n2C)NCCCN2CCOCC2)CC1.I.
What is the InChIKey of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BSWRWEBJNGCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O3.HI/c1-4-31-20(29)18-6-10-28(11-7-18)21(23-16-19-25-24-17(2)26(19)3)22-8-5-9-27-12-14-30-15-13-27;/h18H,4-16H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 563.49 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).