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

C19H26N6 — CID 111048994

IUPAC1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C19H26N6/c1-15-4-3-5-17(12-15)23-19(20)22-14-16-6-7-21-18(13-16)25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H3,20,22,23)
InChIKeyNAUGRVFCJBGRED-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.07
Rot. Bonds4

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

1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111048994) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111048994
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C19H26N6/c1-15-4-3-5-17(12-15)23-19(20)22-14-16-6-7-21-18(13-16)25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H3,20,22,23)
InChIKeyNAUGRVFCJBGRED-UHFFFAOYSA-N
XLogP2.07
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111088438
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843
1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111061822
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111048994) is 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is Cc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is NAUGRVFCJBGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-15-4-3-5-17(12-15)23-19(20)22-14-16-6-7-21-18(13-16)25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H3,20,22,23).
What are the key properties of 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 338.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111048994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).