N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C19H31IN4O2 — CID 111255548

IUPACN-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(NC(C)=O)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-13-5-8-16(9-6-13)23-19(20-3)21-12-15-7-10-18(25-4)17(11-15)22-14(2)24;/h7,10-11,13,16H,5-6,8-9,12H2,1-4H3,(H,22,24)(H2,20,21,23);1H
InChIKeyCKKDDXOFSAQLAB-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.52
Rot. Bonds5

About N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111255548) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111255548
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC NameN-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(NC(C)=O)c1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-13-5-8-16(9-6-13)23-19(20-3)21-12-15-7-10-18(25-4)17(11-15)22-14(2)24;/h7,10-11,13,16H,5-6,8-9,12H2,1-4H3,(H,22,24)(H2,20,21,23);1H
InChIKeyCKKDDXOFSAQLAB-UHFFFAOYSA-N
XLogP3.52
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.52
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-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255973
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255428
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-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111523965
N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 109482677
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
CID 110957906
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111255548) is N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1ccc(OC)c(NC(C)=O)c1)NC1CCC(C)CC1.I.
What is the InChIKey of N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is CKKDDXOFSAQLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-13-5-8-16(9-6-13)23-19(20-3)21-12-15-7-10-18(25-4)17(11-15)22-14(2)24;/h7,10-11,13,16H,5-6,8-9,12H2,1-4H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111255548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).