N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C21H27FN4O2 — CID 111680908

IUPACN-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)c1
InChIInChI=1S/C21H27FN4O2/c1-4-24-20(27)17-8-5-7-16(11-17)14-26-21(23-3)25-13-15(2)28-19-10-6-9-18(22)12-19/h5-12,15H,4,13-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyRDVNPABLMRMXPN-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.71
Rot. Bonds8

About N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111680908) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111680908
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)c1
InChIInChI=1S/C21H27FN4O2/c1-4-24-20(27)17-8-5-7-16(11-17)14-26-21(23-3)25-13-15(2)28-19-10-6-9-18(22)12-19/h5-12,15H,4,13-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyRDVNPABLMRMXPN-UHFFFAOYSA-N
XLogP2.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
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

1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
N-ethyl-3-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111682152
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681508
N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680905

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111680908) is N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)c1.
What is the InChIKey of N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is RDVNPABLMRMXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-4-24-20(27)17-8-5-7-16(11-17)14-26-21(23-3)25-13-15(2)28-19-10-6-9-18(22)12-19/h5-12,15H,4,13-14H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 386.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111680908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).