2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide

C21H27FN4O2 — CID 111277401

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H27FN4O2/c1-15-3-9-19(10-4-15)28-12-11-25-21(24-2)26-14-17(20(23)27)13-16-5-7-18(22)8-6-16/h3-10,17H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26)
InChIKeyNCDAIKGSJJNIKT-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.02
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide (PubChem CID 111277401) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide
PubChem CID111277401
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H27FN4O2/c1-15-3-9-19(10-4-15)28-12-11-25-21(24-2)26-14-17(20(23)27)13-16-5-7-18(22)8-6-16/h3-10,17H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26)
InChIKeyNCDAIKGSJJNIKT-UHFFFAOYSA-N
XLogP2.02
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide (CID 111277401) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCOc1ccc(C)cc1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide?
The InChIKey is NCDAIKGSJJNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-3-9-19(10-4-15)28-12-11-25-21(24-2)26-14-17(20(23)27)13-16-5-7-18(22)8-6-16/h3-10,17H,11-14H2,1-2H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide has a molecular weight of 386.47 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111277401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).