tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate

C18H28N4O2 — CID 110031103

IUPACtert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
SMILESCN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)C1CC1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-15(13-8-6-5-7-9-13)12-20-16(19)22(4)14-10-11-14/h5-9,14-15H,10-12H2,1-4H3,(H2,19,20)(H,21,23)
InChIKeyBZFYXEIAPIKLRD-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate

tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate (PubChem CID 110031103) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
PubChem CID110031103
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
SMILESCN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)C1CC1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-15(13-8-6-5-7-9-13)12-20-16(19)22(4)14-10-11-14/h5-9,14-15H,10-12H2,1-4H3,(H2,19,20)(H,21,23)
InChIKeyBZFYXEIAPIKLRD-UHFFFAOYSA-N
XLogP2.66
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111465387
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 110936843
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
CID 111759361
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate (CID 110031103) is tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate is CN(/C(N)=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The InChIKey is BZFYXEIAPIKLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)21-15(13-8-6-5-7-9-13)12-20-16(19)22(4)14-10-11-14/h5-9,14-15H,10-12H2,1-4H3,(H2,19,20)(H,21,23).
What are the key properties of tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate has a molecular weight of 332.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 110031103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).