2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

C14H27N7 — CID 111707795

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ncnn1C
InChIInChI=1S/C14H27N7/c1-15-14(17-11-13-18-12-19-20(13)2)16-7-3-4-8-21-9-5-6-10-21/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyUBSZUAVLZXIKTJ-UHFFFAOYSA-N
MW293.42 g/mol
LogP0.36
Rot. Bonds7

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111707795) has the molecular formula C14H27N7 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111707795
Molecular FormulaC14H27N7
Molecular Weight293.42 g/mol
Exact Mass293.23
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ncnn1C
InChIInChI=1S/C14H27N7/c1-15-14(17-11-13-18-12-19-20(13)2)16-7-3-4-8-21-9-5-6-10-21/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyUBSZUAVLZXIKTJ-UHFFFAOYSA-N
XLogP0.36
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 50.36
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

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111705093
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706477
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111706383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111707795) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is UBSZUAVLZXIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7/c1-15-14(17-11-13-18-12-19-20(13)2)16-7-3-4-8-21-9-5-6-10-21/h12H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 293.42 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111707795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).