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

C22H37N5S — CID 111557330

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C22H37N5S/c1-4-23-21(24-17-19(3)27-15-13-26(5-2)14-16-27)25-18-22(11-12-22)28-20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25)
InChIKeyZSMMQNPTZIJZGC-UHFFFAOYSA-N
MW403.64 g/mol
LogP2.89
Rot. Bonds9

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557330) has the molecular formula C22H37N5S and a molecular weight of 403.64 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557330
Molecular FormulaC22H37N5S
Molecular Weight403.64 g/mol
Exact Mass403.28
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCC(C)N1CCN(CC)CC1
InChIInChI=1S/C22H37N5S/c1-4-23-21(24-17-19(3)27-15-13-26(5-2)14-16-27)25-18-22(11-12-22)28-20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25)
InChIKeyZSMMQNPTZIJZGC-UHFFFAOYSA-N
XLogP2.89
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 52.89
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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
CID 111557232
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111691000
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677014
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677013
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557330) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCC(C)N1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is ZSMMQNPTZIJZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5S/c1-4-23-21(24-17-19(3)27-15-13-26(5-2)14-16-27)25-18-22(11-12-22)28-20-9-7-6-8-10-20/h6-10,19H,4-5,11-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 403.64 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).