tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C19H33N3O4 — CID 138970942

IUPACtert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCC#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-9-10-11-12-13-14-22(8)15(20-16(23)25-18(2,3)4)21-17(24)26-19(5,6)7/h9-11,14H2,1-8H3,(H,20,21,23,24)
InChIKeyLFRACZKCIRMJJM-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 138970942) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID138970942
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nametert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCC#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-9-10-11-12-13-14-22(8)15(20-16(23)25-18(2,3)4)21-17(24)26-19(5,6)7/h9-11,14H2,1-8H3,(H,20,21,23,24)
InChIKeyLFRACZKCIRMJJM-UHFFFAOYSA-N
XLogP3.93
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11233210
tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970943
tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970944
tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 59768554
tert-butyl N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 72761959
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-pent-4-ynylcarbamimidoyl]carbamate
CID 87374472
1-(but-3-yn-1-yl)-2,3-di-Boc-guanidine
CID 87374706
tert-butyl N-[[4-aminobutyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 88163358
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
CID 132007498
tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 137263240
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-bromohex-3-ynyl)carbamate
CID 153518657

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 138970942) is tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCC#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is LFRACZKCIRMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-9-10-11-12-13-14-22(8)15(20-16(23)25-18(2,3)4)21-17(24)26-19(5,6)7/h9-11,14H2,1-8H3,(H,20,21,23,24).
What are the key properties of tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 367.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 138970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).