1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C22H33N7O — CID 111571753

IUPAC1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC2(C(=O)N(C)C)CCCC2)n1C
InChIInChI=1S/C22H33N7O/c1-17-26-27-19(29(17)4)15-24-21(23-14-18-10-6-5-7-11-18)25-16-22(12-8-9-13-22)20(30)28(2)3/h5-7,10-11H,8-9,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyKBMGXTQRIUEXFG-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.01
Rot. Bonds7

About 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571753) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111571753
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCC2(C(=O)N(C)C)CCCC2)n1C
InChIInChI=1S/C22H33N7O/c1-17-26-27-19(29(17)4)15-24-21(23-14-18-10-6-5-7-11-18)25-16-22(12-8-9-13-22)20(30)28(2)3/h5-7,10-11H,8-9,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyKBMGXTQRIUEXFG-UHFFFAOYSA-N
XLogP2.01
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
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'}

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Related Compounds

1-[[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571008
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637393
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899019
1-[[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572268
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
N,N-dimethyl-1-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569926
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111947628
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957712
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404

Frequently Asked Questions

What is the IUPAC name of 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571753) is 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is Cc1nnc(CN/C(=N\Cc2ccccc2)NCC2(C(=O)N(C)C)CCCC2)n1C.
What is the InChIKey of 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is KBMGXTQRIUEXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-17-26-27-19(29(17)4)15-24-21(23-14-18-10-6-5-7-11-18)25-16-22(12-8-9-13-22)20(30)28(2)3/h5-7,10-11H,8-9,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).