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

C22H29FN4O — CID 111343473

IUPAC2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H29FN4O/c1-3-25-22(26-14-16(2)18-7-5-4-6-8-18)27-15-19(21(24)28)13-17-9-11-20(23)12-10-17/h4-12,16,19H,3,13-15H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyURNKMJSYXYAXIV-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.83
Rot. Bonds9

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

2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111343473) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111343473
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H29FN4O/c1-3-25-22(26-14-16(2)18-7-5-4-6-8-18)27-15-19(21(24)28)13-17-9-11-20(23)12-10-17/h4-12,16,19H,3,13-15H2,1-2H3,(H2,24,28)(H2,25,26,27)
InChIKeyURNKMJSYXYAXIV-UHFFFAOYSA-N
XLogP2.83
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.83
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'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110977429
2-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979
(2S)-2-[(4-fluorophenyl)methyl]-3-[[(2S)-2-phenylbutanoyl]amino]propanamide
CID 95583434
2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111129715
2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111866351
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085
2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109470838
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110964802

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111343473) is 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\CC(C)c1ccccc1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is URNKMJSYXYAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-25-22(26-14-16(2)18-7-5-4-6-8-18)27-15-19(21(24)28)13-17-9-11-20(23)12-10-17/h4-12,16,19H,3,13-15H2,1-2H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 384.50 g/mol, XLogP of 2.83, 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'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111343473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).