N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide

C20H33IN4O3 — CID 111297082

IUPACN-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h10-12,16H,5-9,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyNFCRLNCNURCAJB-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.78
Rot. Bonds7

About N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111297082) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111297082
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h10-12,16H,5-9,13-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyNFCRLNCNURCAJB-UHFFFAOYSA-N
XLogP2.78
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.78
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

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
1-[(2,4-dimethoxyphenyl)methyl]-3-(2,2-dimethylcyclopropyl)-1,2-dimethylguanidine;hydroiodide
CID 119131619
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111297082) is N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is NFCRLNCNURCAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-21-20(22-13-19(25)23-16-8-6-5-7-9-16)24(2)14-15-10-11-17(26-3)12-18(15)27-4;/h10-12,16H,5-9,13-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111297082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).