1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H26ClN7 — CID 111705129

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H26ClN7/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-8-3-4-9-26)14-6-5-7-15(19)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyVPCWDCDNDITLPQ-UHFFFAOYSA-N
MW375.91 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705129) has the molecular formula C18H26ClN7 and a molecular weight of 375.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705129
Molecular FormulaC18H26ClN7
Molecular Weight375.91 g/mol
Exact Mass375.19
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H26ClN7/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-8-3-4-9-26)14-6-5-7-15(19)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyVPCWDCDNDITLPQ-UHFFFAOYSA-N
XLogP1.97
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706897
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705033
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706064
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708150
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428530
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701503
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961071
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705129) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is VPCWDCDNDITLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-8-3-4-9-26)14-6-5-7-15(19)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 375.91 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).