1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine

C21H31N7 — CID 111583890

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C21H31N7/c1-4-12-22-21(24-15-20-26-25-17(2)27(20)3)23-14-19-11-8-13-28(19)16-18-9-6-5-7-10-18/h4-7,9-10,19H,1,8,11-16H2,2-3H3,(H2,22,23,24)
InChIKeyKLZDBNHPEOPVSK-UHFFFAOYSA-N
MW381.53 g/mol
LogP2.01
Rot. Bonds8

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111583890) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111583890
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C21H31N7/c1-4-12-22-21(24-15-20-26-25-17(2)27(20)3)23-14-19-11-8-13-28(19)16-18-9-6-5-7-10-18/h4-7,9-10,19H,1,8,11-16H2,2-3H3,(H2,22,23,24)
InChIKeyKLZDBNHPEOPVSK-UHFFFAOYSA-N
XLogP2.01
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111568750
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111841026
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841372
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983417
2-[(2-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841364
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 111852934
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (CID 111583890) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is KLZDBNHPEOPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-4-12-22-21(24-15-20-26-25-17(2)27(20)3)23-14-19-11-8-13-28(19)16-18-9-6-5-7-10-18/h4-7,9-10,19H,1,8,11-16H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 381.53 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111583890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).