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

C20H33IN4O — CID 111842973

IUPACN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1cccc(C/N=C(\NCC(=O)N(C)C)NC2CCCCC2C)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-8-7-10-17(12-15)13-21-20(22-14-19(25)24(3)4)23-18-11-6-5-9-16(18)2;/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyQMKJMAHAFIWZTN-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.32
Rot. Bonds5

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

N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111842973) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111842973
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1cccc(C/N=C(\NCC(=O)N(C)C)NC2CCCCC2C)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-8-7-10-17(12-15)13-21-20(22-14-19(25)24(3)4)23-18-11-6-5-9-16(18)2;/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyQMKJMAHAFIWZTN-UHFFFAOYSA-N
XLogP3.32
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[(3-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769980
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046508
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045383
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842673
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251368
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034034
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034753
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842636

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111842973) is N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is Cc1cccc(C/N=C(\NCC(=O)N(C)C)NC2CCCCC2C)c1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QMKJMAHAFIWZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-15-8-7-10-17(12-15)13-21-20(22-14-19(25)24(3)4)23-18-11-6-5-9-16(18)2;/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111842973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).