tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate

C12H23ClN4O2 — CID 126637152

IUPACtert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate
SMILESC=C(N/C(Cl)=N/C)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23ClN4O2/c1-9(16-10(13)14-5)17(6)8-7-15-11(18)19-12(2,3)4/h1,7-8H2,2-6H3,(H,14,16)(H,15,18)
InChIKeyFDUVQHHKASCHGJ-UHFFFAOYSA-N
MW290.80 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate

tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate (PubChem CID 126637152) has the molecular formula C12H23ClN4O2 and a molecular weight of 290.80 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate
PubChem CID126637152
Molecular FormulaC12H23ClN4O2
Molecular Weight290.80 g/mol
Exact Mass290.15
IUPAC Nametert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate
SMILESC=C(N/C(Cl)=N/C)N(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23ClN4O2/c1-9(16-10(13)14-5)17(6)8-7-15-11(18)19-12(2,3)4/h1,7-8H2,2-6H3,(H,14,16)(H,15,18)
InChIKeyFDUVQHHKASCHGJ-UHFFFAOYSA-N
XLogP1.73
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate (CID 126637152) is tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate is C=C(N/C(Cl)=N/C)N(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate?
The InChIKey is FDUVQHHKASCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN4O2/c1-9(16-10(13)14-5)17(6)8-7-15-11(18)19-12(2,3)4/h1,7-8H2,2-6H3,(H,14,16)(H,15,18).
What are the key properties of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate?
tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate has a molecular weight of 290.80 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethenyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 126637152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).