1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H31N7 — CID 110951912

IUPAC1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C21H31N7/c1-22-20(26(2)18-19-8-4-3-5-9-19)23-12-7-13-27-14-16-28(17-15-27)21-24-10-6-11-25-21/h3-6,8-11H,7,12-18H2,1-2H3,(H,22,23)
InChIKeyGVVJPWINVKXRFJ-UHFFFAOYSA-N
MW381.53 g/mol
LogP1.70
Rot. Bonds7

About 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 110951912) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID110951912
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C21H31N7/c1-22-20(26(2)18-19-8-4-3-5-9-19)23-12-7-13-27-14-16-28(17-15-27)21-24-10-6-11-25-21/h3-6,8-11H,7,12-18H2,1-2H3,(H,22,23)
InChIKeyGVVJPWINVKXRFJ-UHFFFAOYSA-N
XLogP1.70
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111307740
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111299402
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109425010
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111308017
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111307946
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111299530
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111294138
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 110951912) is 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is GVVJPWINVKXRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-22-20(26(2)18-19-8-4-3-5-9-19)23-12-7-13-27-14-16-28(17-15-27)21-24-10-6-11-25-21/h3-6,8-11H,7,12-18H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 381.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 110951912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).