N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide

C21H32N4O3 — CID 111996479

IUPACN-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(C(=O)NC2CC2)C1
InChIInChI=1S/C21H32N4O3/c1-3-22-21(23-13-14-7-10-19(28-2)18(26)11-14)25-17-6-4-5-15(12-17)20(27)24-16-8-9-16/h7,10-11,15-17,26H,3-6,8-9,12-13H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyOJCNOBWOXNIVFS-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.29
Rot. Bonds7

About N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide

N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide (PubChem CID 111996479) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
PubChem CID111996479
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(C(=O)NC2CC2)C1
InChIInChI=1S/C21H32N4O3/c1-3-22-21(23-13-14-7-10-19(28-2)18(26)11-14)25-17-6-4-5-15(12-17)20(27)24-16-8-9-16/h7,10-11,15-17,26H,3-6,8-9,12-13H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyOJCNOBWOXNIVFS-UHFFFAOYSA-N
XLogP2.29
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
CID 111995975
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111996327
1-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide (CID 111996479) is N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC1CCCC(C(=O)NC2CC2)C1.
What is the InChIKey of N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is OJCNOBWOXNIVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-3-22-21(23-13-14-7-10-19(28-2)18(26)11-14)25-17-6-4-5-15(12-17)20(27)24-16-8-9-16/h7,10-11,15-17,26H,3-6,8-9,12-13H2,1-2H3,(H,24,27)(H2,22,23,25).
What are the key properties of N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide?
N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 111996479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).