1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C18H36N6 — CID 111280307

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCC(CC(C)C)N(C)C
InChIInChI=1S/C18H36N6/c1-14(2)11-17(23(6)7)13-21-18(19-5)20-9-8-10-24-16(4)12-15(3)22-24/h12,14,17H,8-11,13H2,1-7H3,(H2,19,20,21)
InChIKeyPFAXJPBMBXZMDO-UHFFFAOYSA-N
MW336.53 g/mol
LogP2.03
Rot. Bonds9

About 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111280307) has the molecular formula C18H36N6 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111280307
Molecular FormulaC18H36N6
Molecular Weight336.53 g/mol
Exact Mass336.30
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCC(CC(C)C)N(C)C
InChIInChI=1S/C18H36N6/c1-14(2)11-17(23(6)7)13-21-18(19-5)20-9-8-10-24-16(4)12-15(3)22-24/h12,14,17H,8-11,13H2,1-7H3,(H2,19,20,21)
InChIKeyPFAXJPBMBXZMDO-UHFFFAOYSA-N
XLogP2.03
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111795259
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111279331
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111281007
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111280553

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111280307) is 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is C/N=C(/NCCCn1nc(C)cc1C)NCC(CC(C)C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is PFAXJPBMBXZMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6/c1-14(2)11-17(23(6)7)13-21-18(19-5)20-9-8-10-24-16(4)12-15(3)22-24/h12,14,17H,8-11,13H2,1-7H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 336.53 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111280307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).