2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide

C21H33FN4O3 — CID 111642466

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H33FN4O3/c1-24-21(25-9-2-10-29-15-17-7-11-28-12-8-17)26-14-18(20(23)27)13-16-3-5-19(22)6-4-16/h3-6,17-18H,2,7-15H2,1H3,(H2,23,27)(H2,24,25,26)
InChIKeyVNOPUJKCMRLIEP-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.47
Rot. Bonds11

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111642466) has the molecular formula C21H33FN4O3 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
PubChem CID111642466
Molecular FormulaC21H33FN4O3
Molecular Weight408.52 g/mol
Exact Mass408.25
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C21H33FN4O3/c1-24-21(25-9-2-10-29-15-17-7-11-28-12-8-17)26-14-18(20(23)27)13-16-3-5-19(22)6-4-16/h3-6,17-18H,2,7-15H2,1H3,(H2,23,27)(H2,24,25,26)
InChIKeyVNOPUJKCMRLIEP-UHFFFAOYSA-N
XLogP1.47
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.47
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

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
CID 111647066
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642448
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111641986
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine
CID 111969103
2-methyl-N-[4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111641920
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide (CID 111642466) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCCOCC1CCOCC1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is VNOPUJKCMRLIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O3/c1-24-21(25-9-2-10-29-15-17-7-11-28-12-8-17)26-14-18(20(23)27)13-16-3-5-19(22)6-4-16/h3-6,17-18H,2,7-15H2,1H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 408.52 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111642466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).