tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate

C16H23ClN2O3 — CID 166067735

IUPACtert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate
SMILESC=C(OCC)c1ccnc(Cl)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-6-21-11(2)12-7-9-18-14(17)13(12)8-10-19-15(20)22-16(3,4)5/h7,9H,2,6,8,10H2,1,3-5H3,(H,19,20)
InChIKeyIDAGBIGCFLIFSI-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate

tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate (PubChem CID 166067735) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate
PubChem CID166067735
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate
SMILESC=C(OCC)c1ccnc(Cl)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-6-21-11(2)12-7-9-18-14(17)13(12)8-10-19-15(20)22-16(3,4)5/h7,9H,2,6,8,10H2,1,3-5H3,(H,19,20)
InChIKeyIDAGBIGCFLIFSI-UHFFFAOYSA-N
XLogP3.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[2-(3,7-dichloroquinoxalin-2-yl)ethyl]carbamate
CID 117274813
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
CID 177322011
tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
CID 22373630
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate (CID 166067735) is tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate is C=C(OCC)c1ccnc(Cl)c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate?
The InChIKey is IDAGBIGCFLIFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-6-21-11(2)12-7-9-18-14(17)13(12)8-10-19-15(20)22-16(3,4)5/h7,9H,2,6,8,10H2,1,3-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate?
tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 166067735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).