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

C19H35N7O — CID 111739020

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)(C)C2)n1C
InChIInChI=1S/C19H35N7O/c1-16-22-23-17(24(16)4)14-21-18(26-9-6-19(2,3)15-26)20-7-5-8-25-10-12-27-13-11-25/h5-15H2,1-4H3,(H,20,21)
InChIKeyZBHVRUNJHPVJFO-UHFFFAOYSA-N
MW377.54 g/mol
LogP1.02
Rot. Bonds6

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide (PubChem CID 111739020) has the molecular formula C19H35N7O and a molecular weight of 377.54 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
PubChem CID111739020
Molecular FormulaC19H35N7O
Molecular Weight377.54 g/mol
Exact Mass377.29
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)(C)C2)n1C
InChIInChI=1S/C19H35N7O/c1-16-22-23-17(24(16)4)14-21-18(26-9-6-19(2,3)15-26)20-7-5-8-25-10-12-27-13-11-25/h5-15H2,1-4H3,(H,20,21)
InChIKeyZBHVRUNJHPVJFO-UHFFFAOYSA-N
XLogP1.02
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 51.02
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'}

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Related Compounds

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-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739023
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111210976
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
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
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
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-heptan-2-yl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111195398
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide (CID 111739020) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(C)(C)C2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The InChIKey is ZBHVRUNJHPVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O/c1-16-22-23-17(24(16)4)14-21-18(26-9-6-19(2,3)15-26)20-7-5-8-25-10-12-27-13-11-25/h5-15H2,1-4H3,(H,20,21).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide has a molecular weight of 377.54 g/mol, XLogP of 1.02, 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]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).