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

C20H33N5S — CID 111557735

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCC2(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C20H33N5S/c1-3-24-13-15-25(16-14-24)12-11-22-19(21-2)23-17-20(9-10-20)26-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3,(H2,21,22,23)
InChIKeyZLGCGKSSVWFHNN-UHFFFAOYSA-N
MW375.59 g/mol
LogP2.11
Rot. Bonds8

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557735) has the molecular formula C20H33N5S and a molecular weight of 375.59 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557735
Molecular FormulaC20H33N5S
Molecular Weight375.59 g/mol
Exact Mass375.25
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCC2(Sc3ccccc3)CC2)CC1
InChIInChI=1S/C20H33N5S/c1-3-24-13-15-25(16-14-24)12-11-22-19(21-2)23-17-20(9-10-20)26-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3,(H2,21,22,23)
InChIKeyZLGCGKSSVWFHNN-UHFFFAOYSA-N
XLogP2.11
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 52.11
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-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557378
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557053
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111557014
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557261
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557735) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is CCN1CCN(CCN/C(=N/C)NCC2(Sc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is ZLGCGKSSVWFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5S/c1-3-24-13-15-25(16-14-24)12-11-22-19(21-2)23-17-20(9-10-20)26-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 375.59 g/mol, XLogP of 2.11, 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)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).