N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

C13H26F3IN4O — CID 109472550

IUPACN-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C13H25F3N4O.HI/c1-4-10(3)20-11(21)6-8-18-12(17-5-2)19-9-7-13(14,15)16;/h10H,4-9H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyCBJFTDGOLHEBSJ-UHFFFAOYSA-N
MW438.28 g/mol
LogP2.42
Rot. Bonds8

About N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109472550) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109472550
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C13H25F3N4O.HI/c1-4-10(3)20-11(21)6-8-18-12(17-5-2)19-9-7-13(14,15)16;/h10H,4-9H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyCBJFTDGOLHEBSJ-UHFFFAOYSA-N
XLogP2.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109376106
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 109376349
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109376577
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109376818
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
CID 109376819
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 109377240
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide
CID 109377241
N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109377446
N-butan-2-yl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378200

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 109472550) is N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCC(=O)NC(C)CC.I.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is CBJFTDGOLHEBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-4-10(3)20-11(21)6-8-18-12(17-5-2)19-9-7-13(14,15)16;/h10H,4-9H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109472550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).