tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate

C20H30F3N5O3 — CID 111886993

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H30F3N5O3/c1-19(2,3)31-18(30)28-11-5-10-26-17(24-4)27-13-12-25-16(29)14-6-8-15(9-7-14)20(21,22)23/h6-9H,5,10-13H2,1-4H3,(H,25,29)(H,28,30)(H2,24,26,27)
InChIKeyLFVKWLVNFFEEQP-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.52
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886993) has the molecular formula C20H30F3N5O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886993
Molecular FormulaC20H30F3N5O3
Molecular Weight445.49 g/mol
Exact Mass445.23
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H30F3N5O3/c1-19(2,3)31-18(30)28-11-5-10-26-17(24-4)27-13-12-25-16(29)14-6-8-15(9-7-14)20(21,22)23/h6-9H,5,10-13H2,1-4H3,(H,25,29)(H,28,30)(H2,24,26,27)
InChIKeyLFVKWLVNFFEEQP-UHFFFAOYSA-N
XLogP2.52
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111944551
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
tert-butyl N-[3-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885774
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate (CID 111886993) is tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is LFVKWLVNFFEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O3/c1-19(2,3)31-18(30)28-11-5-10-26-17(24-4)27-13-12-25-16(29)14-6-8-15(9-7-14)20(21,22)23/h6-9H,5,10-13H2,1-4H3,(H,25,29)(H,28,30)(H2,24,26,27).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 445.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).