1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

C21H38N6 — CID 111204012

IUPAC1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NC(C)CCC(C)C)ccn2)CC1
InChIInChI=1S/C21H38N6/c1-6-26-11-13-27(14-12-26)20-15-19(9-10-23-20)16-24-21(22-5)25-18(4)8-7-17(2)3/h9-10,15,17-18H,6-8,11-14,16H2,1-5H3,(H2,22,24,25)
InChIKeyKSPCGUOAEMBTHW-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.71
Rot. Bonds8

About 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111204012) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111204012
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NC(C)CCC(C)C)ccn2)CC1
InChIInChI=1S/C21H38N6/c1-6-26-11-13-27(14-12-26)20-15-19(9-10-23-20)16-24-21(22-5)25-18(4)8-7-17(2)3/h9-10,15,17-18H,6-8,11-14,16H2,1-5H3,(H2,22,24,25)
InChIKeyKSPCGUOAEMBTHW-UHFFFAOYSA-N
XLogP2.71
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.71
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'}

Analyze 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111717812
1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110944191
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204279
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953706
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930303
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217121

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111204012) is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is CCN1CCN(c2cc(CN/C(=N/C)NC(C)CCC(C)C)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is KSPCGUOAEMBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-6-26-11-13-27(14-12-26)20-15-19(9-10-23-20)16-24-21(22-5)25-18(4)8-7-17(2)3/h9-10,15,17-18H,6-8,11-14,16H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 374.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111204012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).