1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C14H30N4 — CID 111160929

IUPAC1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1CCCN1C
InChIInChI=1S/C14H30N4/c1-4-5-6-7-10-16-14(15-2)17-12-13-9-8-11-18(13)3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyYBAGFXASMTVRHA-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.83
Rot. Bonds7

About 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111160929) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111160929
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1CCCN1C
InChIInChI=1S/C14H30N4/c1-4-5-6-7-10-16-14(15-2)17-12-13-9-8-11-18(13)3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyYBAGFXASMTVRHA-UHFFFAOYSA-N
XLogP1.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280
1-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
N-[(1-methylpyrrolidin-2-yl)methyl]nonan-1-amine
CID 106025363
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111829390
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111006759
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111829389

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111160929) is 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCCCCCN/C(=N\C)NCC1CCCN1C.
What is the InChIKey of 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is YBAGFXASMTVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-4-5-6-7-10-16-14(15-2)17-12-13-9-8-11-18(13)3/h13H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 254.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111160929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).