1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C24H36N6 — CID 111049066

IUPAC1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccc(C)cc1
InChIInChI=1S/C24H36N6/c1-4-5-11-26-24(27-18-21-8-6-20(2)7-9-21)28-19-22-10-12-25-23(17-22)30-15-13-29(3)14-16-30/h6-10,12,17H,4-5,11,13-16,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyYWELEMAZWFHYAC-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.18
Rot. Bonds8

About 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111049066) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111049066
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccc(C)cc1
InChIInChI=1S/C24H36N6/c1-4-5-11-26-24(27-18-21-8-6-20(2)7-9-21)28-19-22-10-12-25-23(17-22)30-15-13-29(3)14-16-30/h6-10,12,17H,4-5,11,13-16,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyYWELEMAZWFHYAC-UHFFFAOYSA-N
XLogP3.18
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.18
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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-pentylguanidine;hydroiodide
CID 111128632
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394603
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111277526
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111393133
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081473
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 109431617

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111049066) is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCc1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is YWELEMAZWFHYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c1-4-5-11-26-24(27-18-21-8-6-20(2)7-9-21)28-19-22-10-12-25-23(17-22)30-15-13-29(3)14-16-30/h6-10,12,17H,4-5,11,13-16,18-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 408.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111049066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).