1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine

C18H31N5 — CID 111805956

IUPAC1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N5/c1-4-8-20-18(19)21-9-10-22-11-13-23(14-12-22)17-7-5-6-15(2)16(17)3/h5-7H,4,8-14H2,1-3H3,(H3,19,20,21)
InChIKeyBIQHOBFBRFKVIZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.74
Rot. Bonds6

About 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine

1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine (PubChem CID 111805956) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
PubChem CID111805956
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H31N5/c1-4-8-20-18(19)21-9-10-22-11-13-23(14-12-22)17-7-5-6-15(2)16(17)3/h5-7H,4,8-14H2,1-3H3,(H3,19,20,21)
InChIKeyBIQHOBFBRFKVIZ-UHFFFAOYSA-N
XLogP1.74
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111805935
1-tert-butyl-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
CID 111805965
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
CID 111805960
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111061999
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111805444
(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94853734
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
CID 111029614
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine (CID 111805956) is 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine is CCC/N=C(\N)NCCN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine?
The InChIKey is BIQHOBFBRFKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-4-8-20-18(19)21-9-10-22-11-13-23(14-12-22)17-7-5-6-15(2)16(17)3/h5-7H,4,8-14H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine?
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine has a molecular weight of 317.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine is sourced from PubChem (CID 111805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).