tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide

C20H39F3N6O4 — CID 156823901

IUPACtert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide
SMILESC/N=C(\C)N.CC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F
InChIInChI=1S/C17H31F3N4O4.C3H8N2/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25;1-3(4)5-2/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27);1-2H3,(H2,4,5)
InChIKeyLHOXVJFRBBGDLW-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.40
Rot. Bonds13

About tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide

tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide (PubChem CID 156823901) has the molecular formula C20H39F3N6O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide
PubChem CID156823901
Molecular FormulaC20H39F3N6O4
Molecular Weight484.56 g/mol
Exact Mass484.30
IUPAC Nametert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide
SMILESC/N=C(\C)N.CC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F
InChIInChI=1S/C17H31F3N4O4.C3H8N2/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25;1-3(4)5-2/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27);1-2H3,(H2,4,5)
InChIKeyLHOXVJFRBBGDLW-UHFFFAOYSA-N
XLogP1.40
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823902
tert-butyl N-[3-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl-[3-(methylamino)propyl]amino]-3-oxopropyl]carbamate
CID 156662442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide?
The IUPAC name of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide (CID 156823901) is tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide.
What is the SMILES notation for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide?
The canonical SMILES for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide is C/N=C(\C)N.CC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide?
The InChIKey is LHOXVJFRBBGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O4.C3H8N2/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25;1-3(4)5-2/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27);1-2H3,(H2,4,5).
What are the key properties of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide?
tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide has a molecular weight of 484.56 g/mol, XLogP of 1.40, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate;N'-methylethanimidamide is sourced from PubChem (CID 156823901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).