tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate

C18H21N3O2 — CID 76675786

IUPACtert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C=Cc2cccc(N)c2)c1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)23-17(22)21-16-10-14(11-20-12-16)8-7-13-5-4-6-15(19)9-13/h4-12H,19H2,1-3H3,(H,21,22)
InChIKeyFELVGUMXQMEUJZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate

tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate (PubChem CID 76675786) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
PubChem CID76675786
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Nametert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C=Cc2cccc(N)c2)c1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)23-17(22)21-16-10-14(11-20-12-16)8-7-13-5-4-6-15(19)9-13/h4-12H,19H2,1-3H3,(H,21,22)
InChIKeyFELVGUMXQMEUJZ-UHFFFAOYSA-N
XLogP4.18
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamic acid
CID 66881105
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
tert-butyl N-[5-[(E)-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethenyl]-3-pyridinyl]carbamate
CID 87890337
tert-butyl N-(5-trimethylstannyl-3-pyridinyl)carbamate
CID 131735483
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
tert-butyl N-[1-(3-aminophenyl)-3-iodopyrazolo[3,4-c]pyridin-4-yl]carbamate
CID 89406401
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 53401501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate (CID 76675786) is tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cncc(C=Cc2cccc(N)c2)c1.
What is the InChIKey of tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate?
The InChIKey is FELVGUMXQMEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18(2,3)23-17(22)21-16-10-14(11-20-12-16)8-7-13-5-4-6-15(19)9-13/h4-12H,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate?
tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate has a molecular weight of 311.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 76675786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).