N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

C21H28N4O2 — CID 109417678

IUPACN-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-20(25-16-21(2,27)18-12-8-5-9-13-18)24-15-14-23-19(26)17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyZKTPPTWRPUOTCX-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.88
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 109417678) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID109417678
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-20(25-16-21(2,27)18-12-8-5-9-13-18)24-15-14-23-19(26)17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyZKTPPTWRPUOTCX-UHFFFAOYSA-N
XLogP1.88
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
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

1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109417286
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 109417678) is N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ZKTPPTWRPUOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-22-20(25-16-21(2,27)18-12-8-5-9-13-18)24-15-14-23-19(26)17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109417678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).