2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C20H31FN4O — CID 109470838

IUPAC2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C20H31FN4O/c1-3-20(10-5-11-20)14-25-19(23-4-2)24-13-16(18(22)26)12-15-6-8-17(21)9-7-15/h6-9,16H,3-5,10-14H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyWWWMLRDLASUFKY-UHFFFAOYSA-N
MW362.49 g/mol
LogP2.61
Rot. Bonds9

About 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 109470838) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID109470838
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C20H31FN4O/c1-3-20(10-5-11-20)14-25-19(23-4-2)24-13-16(18(22)26)12-15-6-8-17(21)9-7-15/h6-9,16H,3-5,10-14H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyWWWMLRDLASUFKY-UHFFFAOYSA-N
XLogP2.61
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111003234
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 109469775
2-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111866351
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110977429
2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111129715
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111674844

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 109470838) is 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\CC1(CC)CCC1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is WWWMLRDLASUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-3-20(10-5-11-20)14-25-19(23-4-2)24-13-16(18(22)26)12-15-6-8-17(21)9-7-15/h6-9,16H,3-5,10-14H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 362.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 109470838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).