tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate

C23H29N3O3 — CID 54184682

IUPACtert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate
SMILESCN(CCC=Cc1cncc(N(C=O)Cc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25(4)13-9-8-12-20-14-21(16-24-15-20)26(18-27)17-19-10-6-5-7-11-19/h5-8,10-12,14-16,18H,9,13,17H2,1-4H3
InChIKeyPEGRAKQCKIHNBF-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate

tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate (PubChem CID 54184682) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate
PubChem CID54184682
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate
SMILESCN(CCC=Cc1cncc(N(C=O)Cc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25(4)13-9-8-12-20-14-21(16-24-15-20)26(18-27)17-19-10-6-5-7-11-19/h5-8,10-12,14-16,18H,9,13,17H2,1-4H3
InChIKeyPEGRAKQCKIHNBF-UHFFFAOYSA-N
XLogP4.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Deschloro Loratadine
CID 12884174
N-methyl-N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide
CID 133052758
Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
Methyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3503413
4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44403552
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
Ethyl 2-pyridin-3-ylpyrrolidine-1-carboxylate
CID 2777155
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
2-Imidazolidinone, 1-(3-phenyl-2-propenyl)-3-(3-pyridinyl)-, (E)-
CID 6450705
tert-butyl (2R,5R)-2-methyl-5-[(4-pyrrol-1-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 46904863
Tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate (CID 54184682) is tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate is CN(CCC=Cc1cncc(N(C=O)Cc2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate?
The InChIKey is PEGRAKQCKIHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25(4)13-9-8-12-20-14-21(16-24-15-20)26(18-27)17-19-10-6-5-7-11-19/h5-8,10-12,14-16,18H,9,13,17H2,1-4H3.
What are the key properties of tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate?
tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate has a molecular weight of 395.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[benzyl(formyl)amino]-3-pyridinyl]but-3-enyl]-N-methylcarbamate is sourced from PubChem (CID 54184682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).