tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H27N3O3 — CID 155731957

IUPACtert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=C(/C(C=O)=N/CCC#Cc2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(27)25-14-12-19(23)18(15-25)20(16-26)24-13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,16H,8,12-15,23H2,1-3H3/b24-20+
InChIKeyFWTQXZNPYMCUDK-HIXSDJFHSA-N
MW381.48 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155731957) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155731957
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)=C(/C(C=O)=N/CCC#Cc2ccccc2)C1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(27)25-14-12-19(23)18(15-25)20(16-26)24-13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,16H,8,12-15,23H2,1-3H3/b24-20+
InChIKeyFWTQXZNPYMCUDK-HIXSDJFHSA-N
XLogP2.92
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89060728
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134547301
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
CID 19022859
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155731957) is tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)=C(/C(C=O)=N/CCC#Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FWTQXZNPYMCUDK-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)28-21(27)25-14-12-19(23)18(15-25)20(16-26)24-13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,16H,8,12-15,23H2,1-3H3/b24-20+.
What are the key properties of tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-[C-formyl-N-(4-phenylbut-3-ynyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155731957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).