N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

C22H36N4O2 — CID 109482677

IUPACN-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)CCC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-16(10-11-18-8-6-5-7-9-18)25-22(23-3)24-15-19-12-13-21(28-4)20(14-19)26-17(2)27/h12-14,16,18H,5-11,15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyGOWBGCVMKUWMAM-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.07
Rot. Bonds8

About N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 109482677) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID109482677
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)CCC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-16(10-11-18-8-6-5-7-9-18)25-22(23-3)24-15-19-12-13-21(28-4)20(14-19)26-17(2)27/h12-14,16,18H,5-11,15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyGOWBGCVMKUWMAM-UHFFFAOYSA-N
XLogP4.07
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.07
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'}

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Related Compounds

N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
N-[2-methoxy-5-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111173719
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111255548
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649
N-[2-methoxy-5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111320055
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111128133
N-[(3-acetamido-4-methoxyphenyl)methyl]propanamide
CID 110783895

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (CID 109482677) is N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is C/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)CCC1CCCCC1.
What is the InChIKey of N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is GOWBGCVMKUWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-16(10-11-18-8-6-5-7-9-18)25-22(23-3)24-15-19-12-13-21(28-4)20(14-19)26-17(2)27/h12-14,16,18H,5-11,15H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 388.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 109482677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).