1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine

C21H37N5 — CID 111900289

IUPAC1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C21H37N5/c1-4-22-21(24-18-20-10-8-9-19(3)17-20)23-11-6-7-12-26-15-13-25(5-2)14-16-26/h8-10,17H,4-7,11-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyPCCPNIDKRQFYKN-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.47
Rot. Bonds9

About 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900289) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
PubChem CID111900289
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C21H37N5/c1-4-22-21(24-18-20-10-8-9-19(3)17-20)23-11-6-7-12-26-15-13-25(5-2)14-16-26/h8-10,17H,4-7,11-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyPCCPNIDKRQFYKN-UHFFFAOYSA-N
XLogP2.47
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine (CID 111900289) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is PCCPNIDKRQFYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-4-22-21(24-18-20-10-8-9-19(3)17-20)23-11-6-7-12-26-15-13-25(5-2)14-16-26/h8-10,17H,4-7,11-16,18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine?
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).