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

C19H36IN7O — CID 111210976

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)CC2)n1C.I
InChIInChI=1S/C19H35N7O.HI/c1-16-5-9-26(10-6-16)19(21-15-18-23-22-17(2)24(18)3)20-7-4-8-25-11-13-27-14-12-25;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyJDXZFFOKZRLHSM-UHFFFAOYSA-N
MW505.45 g/mol
LogP1.64
Rot. Bonds6

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111210976) has the molecular formula C19H36IN7O and a molecular weight of 505.45 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID111210976
Molecular FormulaC19H36IN7O
Molecular Weight505.45 g/mol
Exact Mass505.20
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)CC2)n1C.I
InChIInChI=1S/C19H35N7O.HI/c1-16-5-9-26(10-6-16)19(21-15-18-23-22-17(2)24(18)3)20-7-4-8-25-11-13-27-14-12-25;/h16H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyJDXZFFOKZRLHSM-UHFFFAOYSA-N
XLogP1.64
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[(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-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155165
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111739020
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
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
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111541157
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111203849
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111173044

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide (CID 111210976) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)CC2)n1C.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is JDXZFFOKZRLHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O.HI/c1-16-5-9-26(10-6-16)19(21-15-18-23-22-17(2)24(18)3)20-7-4-8-25-11-13-27-14-12-25;/h16H,4-15H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).