tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H24N4O2 — CID 134547301

IUPACtert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/N=C(/C1=C(N)CN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-8-12(13(18)11-21)15(19-4)14-7-5-6-9-20-14/h5-7,9H,8,10-11,18H2,1-4H3/b19-15-
InChIKeyZXKYNKDAMHLUNB-CYVLTUHYSA-N
MW316.40 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134547301) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134547301
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/N=C(/C1=C(N)CN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-8-12(13(18)11-21)15(19-4)14-7-5-6-9-20-14/h5-7,9H,8,10-11,18H2,1-4H3/b19-15-
InChIKeyZXKYNKDAMHLUNB-CYVLTUHYSA-N
XLogP2.35
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134547301) is tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C/N=C(/C1=C(N)CN(C(=O)OC(C)(C)C)CC1)c1ccccn1.
What is the InChIKey of tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZXKYNKDAMHLUNB-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-8-12(13(18)11-21)15(19-4)14-7-5-6-9-20-14/h5-7,9H,8,10-11,18H2,1-4H3/b19-15-.
What are the key properties of tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(N-methyl-C-pyridin-2-ylcarbonimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134547301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).