1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine

C21H37N5 — CID 110977227

IUPAC1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCC(C)C)CC1
InChIInChI=1S/C21H37N5/c1-5-25-12-14-26(15-13-25)17-20-9-7-6-8-19(20)16-24-21(22-4)23-11-10-18(2)3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyHWWZNMBMPWFPJV-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.54
Rot. Bonds8

About 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110977227) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110977227
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCC(C)C)CC1
InChIInChI=1S/C21H37N5/c1-5-25-12-14-26(15-13-25)17-20-9-7-6-8-19(20)16-24-21(22-4)23-11-10-18(2)3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyHWWZNMBMPWFPJV-UHFFFAOYSA-N
XLogP2.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111694028
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193996
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978989
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110977227) is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine is CCN1CCN(Cc2ccccc2CN/C(=N/C)NCCC(C)C)CC1.
What is the InChIKey of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is HWWZNMBMPWFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-5-25-12-14-26(15-13-25)17-20-9-7-6-8-19(20)16-24-21(22-4)23-11-10-18(2)3/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).