1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

C22H40N6 — CID 111330688

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCN(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C22H40N6/c1-6-26-13-15-28(16-14-26)20(4)18-25-22(23-5)24-11-12-27(7-2)21-10-8-9-19(3)17-21/h8-10,17,20H,6-7,11-16,18H2,1-5H3,(H2,23,24,25)
InChIKeyNKPKICZXCMXETB-UHFFFAOYSA-N
MW388.60 g/mol
LogP2.01
Rot. Bonds9

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (PubChem CID 111330688) has the molecular formula C22H40N6 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
PubChem CID111330688
Molecular FormulaC22H40N6
Molecular Weight388.60 g/mol
Exact Mass388.33
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCN(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C22H40N6/c1-6-26-13-15-28(16-14-26)20(4)18-25-22(23-5)24-11-12-27(7-2)21-10-8-9-19(3)17-21/h8-10,17,20H,6-7,11-16,18H2,1-5H3,(H2,23,24,25)
InChIKeyNKPKICZXCMXETB-UHFFFAOYSA-N
XLogP2.01
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.01
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-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111358067
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111330776
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111765994
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111330906
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111279331

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (CID 111330688) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is CCN1CCN(C(C)CN/C(=N/C)NCCN(CC)c2cccc(C)c2)CC1.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The InChIKey is NKPKICZXCMXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6/c1-6-26-13-15-28(16-14-26)20(4)18-25-22(23-5)24-11-12-27(7-2)21-10-8-9-19(3)17-21/h8-10,17,20H,6-7,11-16,18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine has a molecular weight of 388.60 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111330688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).