N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C20H34N4O — CID 111694422

IUPACN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCC(CC)(CN/C(=N/C)NCCNC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-6-20(7-2,17-11-9-8-10-12-17)15-24-19(21-5)23-14-13-22-18(25)16(3)4/h8-12,16H,6-7,13-15H2,1-5H3,(H,22,25)(H2,21,23,24)
InChIKeyRMSDETTUFKXRRN-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.68
Rot. Bonds9

About N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111694422) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111694422
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC NameN-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCC(CC)(CN/C(=N/C)NCCNC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-6-20(7-2,17-11-9-8-10-12-17)15-24-19(21-5)23-14-13-22-18(25)16(3)4/h8-12,16H,6-7,13-15H2,1-5H3,(H,22,25)(H2,21,23,24)
InChIKeyRMSDETTUFKXRRN-UHFFFAOYSA-N
XLogP2.68
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928546
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111694591
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111694512
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111500516
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111694424

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111694422) is N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is CCC(CC)(CN/C(=N/C)NCCNC(=O)C(C)C)c1ccccc1.
What is the InChIKey of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is RMSDETTUFKXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-6-20(7-2,17-11-9-8-10-12-17)15-24-19(21-5)23-14-13-22-18(25)16(3)4/h8-12,16H,6-7,13-15H2,1-5H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 346.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111694422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).