N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C21H35IN4O — CID 111172740

IUPACN-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)24-16-15-23-20(26)19-11-7-4-8-12-19;/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeySOUVEDGQAITORG-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.49
Rot. Bonds8

About N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111172740) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111172740
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)24-16-15-23-20(26)19-11-7-4-8-12-19;/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeySOUVEDGQAITORG-UHFFFAOYSA-N
XLogP3.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
N-[4-methyl-5-oxo-5-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 67327174
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172033
2-methyl-1-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111172740) is N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is C/N=C(/NCCNC(=O)C1CCCCC1)NC(C)CCc1ccccc1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is SOUVEDGQAITORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-17(13-14-18-9-5-3-6-10-18)25-21(22-2)24-16-15-23-20(26)19-11-7-4-8-12-19;/h3,5-6,9-10,17,19H,4,7-8,11-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111172740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).