N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide

C21H36N4O2 — CID 111715438

IUPACN-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(25-16-19(11-13-26)14-17(2)3)23-12-10-20(27)24-15-18-8-6-5-7-9-18/h5-9,17,19,26H,4,10-16H2,1-3H3,(H,24,27)(H2,22,23,25)
InChIKeyYOHQGJDQKYDZDB-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.29
Rot. Bonds12

About N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide

N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide (PubChem CID 111715438) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
PubChem CID111715438
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-4-22-21(25-16-19(11-13-26)14-17(2)3)23-12-10-20(27)24-15-18-8-6-5-7-9-18/h5-9,17,19,26H,4,10-16H2,1-3H3,(H,24,27)(H2,22,23,25)
InChIKeyYOHQGJDQKYDZDB-UHFFFAOYSA-N
XLogP2.29
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111714842
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714722
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111714947
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994
2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111715205
N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111345368
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111714762
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide (CID 111715438) is N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CC(CCO)CC(C)C)NCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide?
The InChIKey is YOHQGJDQKYDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-22-21(25-16-19(11-13-26)14-17(2)3)23-12-10-20(27)24-15-18-8-6-5-7-9-18/h5-9,17,19,26H,4,10-16H2,1-3H3,(H,24,27)(H2,22,23,25).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide has a molecular weight of 376.55 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111715438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).