1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C20H38N6O — CID 111280305

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C20H38N6O/c1-16(2)13-19(25-9-11-27-12-10-25)15-23-20(21-5)22-7-6-8-26-18(4)14-17(3)24-26/h14,16,19H,6-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyYPQULYKPYYZCLH-UHFFFAOYSA-N
MW378.57 g/mol
LogP1.80
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111280305) has the molecular formula C20H38N6O and a molecular weight of 378.57 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111280305
Molecular FormulaC20H38N6O
Molecular Weight378.57 g/mol
Exact Mass378.31
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C20H38N6O/c1-16(2)13-19(25-9-11-27-12-10-25)15-23-20(21-5)22-7-6-8-26-18(4)14-17(3)24-26/h14,16,19H,6-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyYPQULYKPYYZCLH-UHFFFAOYSA-N
XLogP1.80
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280307
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111279331
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111935371
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935361
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602445
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111280305) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is YPQULYKPYYZCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O/c1-16(2)13-19(25-9-11-27-12-10-25)15-23-20(21-5)22-7-6-8-26-18(4)14-17(3)24-26/h14,16,19H,6-13,15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 378.57 g/mol, XLogP of 1.80, 9 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)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111280305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).