1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

C22H42N6O — CID 111936795

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N/C)NCC(C)Cn1nc(C)cc1C)N1CCOCC1
InChIInChI=1S/C22H42N6O/c1-7-20(8-2)21(27-9-11-29-12-10-27)15-25-22(23-6)24-14-17(3)16-28-19(5)13-18(4)26-28/h13,17,20-21H,7-12,14-16H2,1-6H3,(H2,23,24,25)
InChIKeyVBVWIPCCQGOKIE-UHFFFAOYSA-N
MW406.62 g/mol
LogP2.44
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (PubChem CID 111936795) has the molecular formula C22H42N6O and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
PubChem CID111936795
Molecular FormulaC22H42N6O
Molecular Weight406.62 g/mol
Exact Mass406.34
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N/C)NCC(C)Cn1nc(C)cc1C)N1CCOCC1
InChIInChI=1S/C22H42N6O/c1-7-20(8-2)21(27-9-11-29-12-10-27)15-25-22(23-6)24-14-17(3)16-28-19(5)13-18(4)26-28/h13,17,20-21H,7-12,14-16H2,1-6H3,(H2,23,24,25)
InChIKeyVBVWIPCCQGOKIE-UHFFFAOYSA-N
XLogP2.44
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602136
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534462
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376628
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111843746
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264698

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (CID 111936795) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is CCC(CC)C(CN/C(=N/C)NCC(C)Cn1nc(C)cc1C)N1CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The InChIKey is VBVWIPCCQGOKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O/c1-7-20(8-2)21(27-9-11-29-12-10-27)15-25-22(23-6)24-14-17(3)16-28-19(5)13-18(4)26-28/h13,17,20-21H,7-12,14-16H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine has a molecular weight of 406.62 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is sourced from PubChem (CID 111936795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).