N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

C21H35FN4O2 — CID 111714947

IUPACN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H35FN4O2/c1-4-23-21(26-15-18(9-12-27)13-16(2)3)25-11-10-24-20(28)14-17-5-7-19(22)8-6-17/h5-8,16,18,27H,4,9-15H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyGKHDQZZZIHOMQA-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.08
Rot. Bonds12

About N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 111714947) has the molecular formula C21H35FN4O2 and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
PubChem CID111714947
Molecular FormulaC21H35FN4O2
Molecular Weight394.54 g/mol
Exact Mass394.27
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H35FN4O2/c1-4-23-21(26-15-18(9-12-27)13-16(2)3)25-11-10-24-20(28)14-17-5-7-19(22)8-6-17/h5-8,16,18,27H,4,9-15H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyGKHDQZZZIHOMQA-UHFFFAOYSA-N
XLogP2.08
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.08
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

N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
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-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714768
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109493571
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111714762

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 111714947) is N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CC(CCO)CC(C)C)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is GKHDQZZZIHOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O2/c1-4-23-21(26-15-18(9-12-27)13-16(2)3)25-11-10-24-20(28)14-17-5-7-19(22)8-6-17/h5-8,16,18,27H,4,9-15H2,1-3H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 394.54 g/mol, XLogP of 2.08, 12 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-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111714947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).