tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

C16H31F3N4O2 — CID 109472659

IUPACtert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyMYYUPEUOXAXUSN-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 109472659) has the molecular formula C16H31F3N4O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
PubChem CID109472659
Molecular FormulaC16H31F3N4O2
Molecular Weight368.44 g/mol
Exact Mass368.24
IUPAC Nametert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyMYYUPEUOXAXUSN-UHFFFAOYSA-N
XLogP3.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111830847
tert-butyl N-[1-[[ethylamino-(propan-2-ylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111827331
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111812782
tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
CID 111828988
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471203
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate (CID 109472659) is tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is CCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is MYYUPEUOXAXUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(11(2)3)23-14(24)25-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 368.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 109472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).