2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide

C20H31FN4O3 — CID 111647066

IUPAC2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H31FN4O3/c1-22-20(24-8-2-11-27-14-17-7-12-28-15-17)25-10-9-23-19(26)13-16-3-5-18(21)6-4-16/h3-6,17H,2,7-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyQUHKYLPLJUVXEV-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.09
Rot. Bonds11

About 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111647066) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
PubChem CID111647066
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H31FN4O3/c1-22-20(24-8-2-11-27-14-17-7-12-28-15-17)25-10-9-23-19(26)13-16-3-5-18(21)6-4-16/h3-6,17H,2,7-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyQUHKYLPLJUVXEV-UHFFFAOYSA-N
XLogP1.09
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111648232
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111648231
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111646194
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111646193
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111642466
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648217
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide (CID 111647066) is 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide is C/N=C(\NCCCOCC1CCOC1)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is QUHKYLPLJUVXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-22-20(24-8-2-11-27-14-17-7-12-28-15-17)25-10-9-23-19(26)13-16-3-5-18(21)6-4-16/h3-6,17H,2,7-15H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 394.49 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).