tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate

C16H24N4O3 — CID 118116622

IUPACtert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate
SMILESC=CC(=O)NCCN(C)c1cccc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N4O3/c1-6-14(21)17-10-11-20(5)13-9-7-8-12(18-13)19-15(22)23-16(2,3)4/h6-9H,1,10-11H2,2-5H3,(H,17,21)(H,18,19,22)
InChIKeyNFBIWDRXUAIBDB-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.17
Rot. Bonds6

About tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate (PubChem CID 118116622) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate
PubChem CID118116622
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate
SMILESC=CC(=O)NCCN(C)c1cccc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H24N4O3/c1-6-14(21)17-10-11-20(5)13-9-7-8-12(18-13)19-15(22)23-16(2,3)4/h6-9H,1,10-11H2,2-5H3,(H,17,21)(H,18,19,22)
InChIKeyNFBIWDRXUAIBDB-UHFFFAOYSA-N
XLogP2.17
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(6-amino-2-pyridinyl)-methylamino]ethyl]prop-2-enamide
CID 118117179
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
CID 25053938
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
tert-butyl N-[6-[butyl(methyl)amino]pyridazin-3-yl]carbamate
CID 113044818
tert-butyl N-[6-[(dimethyl-λ4-sulfanylidene)amino]-2-pyridinyl]carbamate
CID 175684385
tert-butyl N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]carbamate
CID 121426940
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
CID 91081453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate (CID 118116622) is tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate is C=CC(=O)NCCN(C)c1cccc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate?
The InChIKey is NFBIWDRXUAIBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-6-14(21)17-10-11-20(5)13-9-7-8-12(18-13)19-15(22)23-16(2,3)4/h6-9H,1,10-11H2,2-5H3,(H,17,21)(H,18,19,22).
What are the key properties of tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 118116622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).