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

C21H38N8O2 — CID 111726993

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(N3CCOCC3)C2)n1C
InChIInChI=1S/C21H38N8O2/c1-18-24-25-20(26(18)2)16-23-21(22-5-3-6-27-8-12-30-13-9-27)29-7-4-19(17-29)28-10-14-31-15-11-28/h19H,3-17H2,1-2H3,(H,22,23)
InChIKeyUGCPARQGWMMKHC-UHFFFAOYSA-N
MW434.59 g/mol
LogP-0.30
Rot. Bonds7

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

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide (PubChem CID 111726993) has the molecular formula C21H38N8O2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
PubChem CID111726993
Molecular FormulaC21H38N8O2
Molecular Weight434.59 g/mol
Exact Mass434.31
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(N3CCOCC3)C2)n1C
InChIInChI=1S/C21H38N8O2/c1-18-24-25-20(26(18)2)16-23-21(22-5-3-6-27-8-12-30-13-9-27)29-7-4-19(17-29)28-10-14-31-15-11-28/h19H,3-17H2,1-2H3,(H,22,23)
InChIKeyUGCPARQGWMMKHC-UHFFFAOYSA-N
XLogP-0.30
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 5-0.30
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'}

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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-(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'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725748
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-(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-(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]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 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) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-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-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)N2CCC(N3CCOCC3)C2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
The InChIKey is UGCPARQGWMMKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O2/c1-18-24-25-20(26(18)2)16-23-21(22-5-3-6-27-8-12-30-13-9-27)29-7-4-19(17-29)28-10-14-31-15-11-28/h19H,3-17H2,1-2H3,(H,22,23).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide has a molecular weight of 434.59 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).