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

C18H29FN4O — CID 110977429

IUPAC2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCC(C)C
InChIInChI=1S/C18H29FN4O/c1-4-21-18(22-10-9-13(2)3)23-12-15(17(20)24)11-14-5-7-16(19)8-6-14/h5-8,13,15H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23)
InChIKeySZDPKMILBVVHFP-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.07
Rot. Bonds9

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

2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 110977429) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID110977429
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCC(C)C
InChIInChI=1S/C18H29FN4O/c1-4-21-18(22-10-9-13(2)3)23-12-15(17(20)24)11-14-5-7-16(19)8-6-14/h5-8,13,15H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23)
InChIKeySZDPKMILBVVHFP-UHFFFAOYSA-N
XLogP2.07
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.07
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-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111129715
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-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111224862
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111613447
2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111240698
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
2-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085

Frequently Asked Questions

What is the IUPAC name of 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 110977429) is 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NCCC(C)C.
What is the InChIKey of 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is SZDPKMILBVVHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-4-21-18(22-10-9-13(2)3)23-12-15(17(20)24)11-14-5-7-16(19)8-6-14/h5-8,13,15H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 336.46 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 110977429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).