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

C17H26F3IN4O — CID 109472510

IUPACN-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-12(2)24-15(25)14-7-5-6-13(10-14)11-23-16(21-3)22-9-8-17(18,19)20;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLXHRGCCNKCRIPS-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.45
Rot. Bonds7

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

N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109472510) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109472510
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-4-12(2)24-15(25)14-7-5-6-13(10-14)11-23-16(21-3)22-9-8-17(18,19)20;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLXHRGCCNKCRIPS-UHFFFAOYSA-N
XLogP3.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.45
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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 109472510) is N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is LXHRGCCNKCRIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-4-12(2)24-15(25)14-7-5-6-13(10-14)11-23-16(21-3)22-9-8-17(18,19)20;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 3.45, 7 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'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109472510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).