N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide

C22H36N4O3 — CID 111574679

IUPACN-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOc1cc(CCCN/C(=N/C)NCC(=O)NC2CCCCC2)ccc1OC
InChIInChI=1S/C22H36N4O3/c1-4-29-20-15-17(12-13-19(20)28-3)9-8-14-24-22(23-2)25-16-21(27)26-18-10-6-5-7-11-18/h12-13,15,18H,4-11,14,16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyPSOVHMFKILAOBO-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.64
Rot. Bonds10

About N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide

N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111574679) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111574679
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOc1cc(CCCN/C(=N/C)NCC(=O)NC2CCCCC2)ccc1OC
InChIInChI=1S/C22H36N4O3/c1-4-29-20-15-17(12-13-19(20)28-3)9-8-14-24-22(23-2)25-16-21(27)26-18-10-6-5-7-11-18/h12-13,15,18H,4-11,14,16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyPSOVHMFKILAOBO-UHFFFAOYSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
1-cyclohexyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110957507
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111574163
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111574498
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111574679) is N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide is CCOc1cc(CCCN/C(=N/C)NCC(=O)NC2CCCCC2)ccc1OC.
What is the InChIKey of N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is PSOVHMFKILAOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-29-20-15-17(12-13-19(20)28-3)9-8-14-24-22(23-2)25-16-21(27)26-18-10-6-5-7-11-18/h12-13,15,18H,4-11,14,16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111574679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).