2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C21H27FN4O2 — CID 111274065

IUPAC2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)CCOc1ccccc1
InChIInChI=1S/C21H27FN4O2/c1-24-21(26(2)12-13-28-19-6-4-3-5-7-19)25-15-17(20(23)27)14-16-8-10-18(22)11-9-16/h3-11,17H,12-15H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyAGQWPWZGLPHHCL-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.06
Rot. Bonds9

About 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111274065) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111274065
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)CCOc1ccccc1
InChIInChI=1S/C21H27FN4O2/c1-24-21(26(2)12-13-28-19-6-4-3-5-7-19)25-15-17(20(23)27)14-16-8-10-18(22)11-9-16/h3-11,17H,12-15H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyAGQWPWZGLPHHCL-UHFFFAOYSA-N
XLogP2.06
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111274065) is 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is C/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)N(C)CCOc1ccccc1.
What is the InChIKey of 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is AGQWPWZGLPHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-24-21(26(2)12-13-28-19-6-4-3-5-7-19)25-15-17(20(23)27)14-16-8-10-18(22)11-9-16/h3-11,17H,12-15H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 386.47 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111274065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).