N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

C14H26F3IN4O — CID 109471992

IUPACN-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-18-13(20-10-8-14(15,16)17)19-9-7-12(22)21-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKDZLYYYNYLNPAB-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.56
Rot. Bonds6

About N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109471992) has the molecular formula C14H26F3IN4O and a molecular weight of 450.29 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109471992
Molecular FormulaC14H26F3IN4O
Molecular Weight450.29 g/mol
Exact Mass450.11
IUPAC NameN-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-18-13(20-10-8-14(15,16)17)19-9-7-12(22)21-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKDZLYYYNYLNPAB-UHFFFAOYSA-N
XLogP2.56
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 109471992) is N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCCCC1)NCCC(F)(F)F.I.
What is the InChIKey of N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is KDZLYYYNYLNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O.HI/c1-18-13(20-10-8-14(15,16)17)19-9-7-12(22)21-11-5-3-2-4-6-11;/h11H,2-10H2,1H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 450.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109471992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).