1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C17H27ClN4 — CID 111294587

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4/c1-4-19-17(20-12-15-9-7-11-21(15)2)22(3)13-14-8-5-6-10-16(14)18/h5-6,8,10,15H,4,7,9,11-13H2,1-3H3,(H,19,20)
InChIKeyVNHINHFFOFWRHQ-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.83
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111294587) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111294587
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4/c1-4-19-17(20-12-15-9-7-11-21(15)2)22(3)13-14-8-5-6-10-16(14)18/h5-6,8,10,15H,4,7,9,11-13H2,1-3H3,(H,19,20)
InChIKeyVNHINHFFOFWRHQ-UHFFFAOYSA-N
XLogP2.83
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111293709
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111295035
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
1-benzyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1-methylguanidine;hydroiodide
CID 110951543
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111294711
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111294587) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC1CCCN1C)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is VNHINHFFOFWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-4-19-17(20-12-15-9-7-11-21(15)2)22(3)13-14-8-5-6-10-16(14)18/h5-6,8,10,15H,4,7,9,11-13H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 322.88 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).