N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H31IN6O2 — CID 111654709

IUPACN,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1Cn1cccn1)NCC1CCCO1.I
InChIInChI=1S/C21H30N6O2.HI/c1-26(2)20(28)15-24-21(23-14-19-9-5-12-29-19)22-13-17-7-3-4-8-18(17)16-27-11-6-10-25-27;/h3-4,6-8,10-11,19H,5,9,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyKZBMAHAHGNTYCK-UHFFFAOYSA-N
MW526.42 g/mol
LogP1.85
Rot. Bonds8

About N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111654709) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111654709
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC NameN,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1Cn1cccn1)NCC1CCCO1.I
InChIInChI=1S/C21H30N6O2.HI/c1-26(2)20(28)15-24-21(23-14-19-9-5-12-29-19)22-13-17-7-3-4-8-18(17)16-27-11-6-10-25-27;/h3-4,6-8,10-11,19H,5,9,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyKZBMAHAHGNTYCK-UHFFFAOYSA-N
XLogP1.85
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 51.85
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': 'iodine', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033771
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045079
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842557
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111654709) is N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1Cn1cccn1)NCC1CCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KZBMAHAHGNTYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-26(2)20(28)15-24-21(23-14-19-9-5-12-29-19)22-13-17-7-3-4-8-18(17)16-27-11-6-10-25-27;/h3-4,6-8,10-11,19H,5,9,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111654709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).