N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C22H34IN7O2 — CID 110033512

IUPACN,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccn(-c2ccccc2C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)n1.I
InChIInChI=1S/C22H33N7O2.HI/c1-18-8-10-29(26-18)20-7-5-4-6-19(20)16-24-22(25-17-21(30)27(2)3)23-9-11-28-12-14-31-15-13-28;/h4-8,10H,9,11-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyRHIUWBVFTKWPTI-UHFFFAOYSA-N
MW555.47 g/mol
LogP1.25
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110033512) has the molecular formula C22H34IN7O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110033512
Molecular FormulaC22H34IN7O2
Molecular Weight555.47 g/mol
Exact Mass555.18
IUPAC NameN,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccn(-c2ccccc2C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)n1.I
InChIInChI=1S/C22H33N7O2.HI/c1-18-8-10-29(26-18)20-7-5-4-6-19(20)16-24-22(25-17-21(30)27(2)3)23-9-11-28-12-14-31-15-13-28;/h4-8,10H,9,11-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyRHIUWBVFTKWPTI-UHFFFAOYSA-N
XLogP1.25
TPSA87.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033705
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N-(2-methoxyethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544989
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034344
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048119
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
2-[[N-cyclopentyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842711
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 110033512) is N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is Cc1ccn(-c2ccccc2C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)n1.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is RHIUWBVFTKWPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2.HI/c1-18-8-10-29(26-18)20-7-5-4-6-19(20)16-24-22(25-17-21(30)27(2)3)23-9-11-28-12-14-31-15-13-28;/h4-8,10H,9,11-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 555.47 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).