N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C17H31IN6O — CID 111842673

IUPACN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC1CCCCC1N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C.I
InChIInChI=1S/C17H30N6O.HI/c1-13-7-5-6-8-15(13)21-17(19-12-16(24)22(2)3)18-11-14-9-10-20-23(14)4;/h9-10,13,15H,5-8,11-12H2,1-4H3,(H2,18,19,21);1H
InChIKeyRKZMQRYHQCGTOO-UHFFFAOYSA-N
MW462.38 g/mol
LogP1.74
Rot. Bonds5

About N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111842673) has the molecular formula C17H31IN6O and a molecular weight of 462.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111842673
Molecular FormulaC17H31IN6O
Molecular Weight462.38 g/mol
Exact Mass462.16
IUPAC NameN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC1CCCCC1N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C.I
InChIInChI=1S/C17H30N6O.HI/c1-13-7-5-6-8-15(13)21-17(19-12-16(24)22(2)3)18-11-14-9-10-20-23(14)4;/h9-10,13,15H,5-8,11-12H2,1-4H3,(H2,18,19,21);1H
InChIKeyRKZMQRYHQCGTOO-UHFFFAOYSA-N
XLogP1.74
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N'-[(2-methylpyrazol-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]amino]acetamide
CID 119145475
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034034
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842973
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893
2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365708
2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545043
2-[[N'-[(3-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769980
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034753
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046508
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045383

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111842673) is N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC1CCCCC1N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is RKZMQRYHQCGTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O.HI/c1-13-7-5-6-8-15(13)21-17(19-12-16(24)22(2)3)18-11-14-9-10-20-23(14)4;/h9-10,13,15H,5-8,11-12H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111842673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).