2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

C21H34N4O2 — CID 111880299

IUPAC2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)CC1CCCCC1
InChIInChI=1S/C21H34N4O2/c1-3-27-19-12-8-7-11-18(19)16-25-21(22-2)24-14-13-23-20(26)15-17-9-5-4-6-10-17/h7-8,11-12,17H,3-6,9-10,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyYDEMZDSCOYPNRE-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.84
Rot. Bonds9

About 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111880299) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111880299
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCOc1ccccc1CN/C(=N/C)NCCNC(=O)CC1CCCCC1
InChIInChI=1S/C21H34N4O2/c1-3-27-19-12-8-7-11-18(19)16-25-21(22-2)24-14-13-23-20(26)15-17-9-5-4-6-10-17/h7-8,11-12,17H,3-6,9-10,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyYDEMZDSCOYPNRE-UHFFFAOYSA-N
XLogP2.84
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
2-cyclohexyl-N-[2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111244973
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
2-cyclohexyl-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111683061
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111881511
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (CID 111880299) is 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is CCOc1ccccc1CN/C(=N/C)NCCNC(=O)CC1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is YDEMZDSCOYPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-27-19-12-8-7-11-18(19)16-25-21(22-2)24-14-13-23-20(26)15-17-9-5-4-6-10-17/h7-8,11-12,17H,3-6,9-10,13-16H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 374.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111880299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).