2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

C18H29FN4O — CID 111129715

IUPAC2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC
InChIInChI=1S/C18H29FN4O/c1-3-5-6-11-22-18(21-4-2)23-13-15(17(20)24)12-14-7-9-16(19)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyFVPAXNGRKZENLH-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.21
Rot. Bonds10

About 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111129715) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111129715
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC
InChIInChI=1S/C18H29FN4O/c1-3-5-6-11-22-18(21-4-2)23-13-15(17(20)24)12-14-7-9-16(19)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyFVPAXNGRKZENLH-UHFFFAOYSA-N
XLogP2.21
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111240698
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110977429
2-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111224862
2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110964802
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111613447
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
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-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979
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

Frequently Asked Questions

What is the IUPAC name of 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111129715) is 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is CCCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC.
What is the InChIKey of 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is FVPAXNGRKZENLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-3-5-6-11-22-18(21-4-2)23-13-15(17(20)24)12-14-7-9-16(19)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 336.46 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111129715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).