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

C17H27ClN4 — CID 111175277

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCc2ccccc2Cl)C1
InChIInChI=1S/C17H27ClN4/c1-3-9-22-10-8-14(13-22)11-20-17(19-2)21-12-15-6-4-5-7-16(15)18/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyMLCJHCPTDINTTJ-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.74
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111175277) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111175277
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCc2ccccc2Cl)C1
InChIInChI=1S/C17H27ClN4/c1-3-9-22-10-8-14(13-22)11-20-17(19-2)21-12-15-6-4-5-7-16(15)18/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyMLCJHCPTDINTTJ-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111883271
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968006
1-[(2-chlorophenyl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111781570
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111174788
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111217419
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111705139
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111175277) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N\C)NCc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is MLCJHCPTDINTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-3-9-22-10-8-14(13-22)11-20-17(19-2)21-12-15-6-4-5-7-16(15)18/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 322.88 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111175277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).