N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C21H35IN4O2 — CID 111589795

IUPACN-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-9-10-17(15-19(16)27-3)11-13-23-21(22-2)24-14-12-20(26)25-18-7-5-4-6-8-18;/h9-10,15,18H,4-8,11-14H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXFHBCHGAGSFKPB-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.17
Rot. Bonds8

About N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111589795) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111589795
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-9-10-17(15-19(16)27-3)11-13-23-21(22-2)24-14-12-20(26)25-18-7-5-4-6-8-18;/h9-10,15,18H,4-8,11-14H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXFHBCHGAGSFKPB-UHFFFAOYSA-N
XLogP3.17
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
1-cyclohexyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589368
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111589515
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111589795) is N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCCCC1)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XFHBCHGAGSFKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-16-9-10-17(15-19(16)27-3)11-13-23-21(22-2)24-14-12-20(26)25-18-7-5-4-6-8-18;/h9-10,15,18H,4-8,11-14H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111589795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).