N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C18H33IN6O2 — CID 110034360

IUPACN,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H32N6O2.HI/c1-13-16(14(2)24(5)22-13)11-20-18(21-12-17(25)23(3)4)19-10-15-8-6-7-9-26-15;/h15H,6-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyMCVXTFPXADOCDB-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.35
Rot. Bonds6

About N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110034360) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110034360
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC NameN,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I
InChIInChI=1S/C18H32N6O2.HI/c1-13-16(14(2)24(5)22-13)11-20-18(21-12-17(25)23(3)4)19-10-15-8-6-7-9-26-15;/h15H,6-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyMCVXTFPXADOCDB-UHFFFAOYSA-N
XLogP1.35
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 51.35
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'}

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Related Compounds

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044292
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045079
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N-(3-ethoxypropyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111786081
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 110034360) is N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is Cc1nn(C)c(C)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is MCVXTFPXADOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-13-16(14(2)24(5)22-13)11-20-18(21-12-17(25)23(3)4)19-10-15-8-6-7-9-26-15;/h15H,6-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 1.35, 6 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-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110034360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).