tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate

C25H38N2O2 — CID 176942297

IUPACtert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC(C)=C(C)C1=C(Nc2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H38N2O2/c1-9-18(4)19(5)22-16-27(24(28)29-25(6,7)8)15-14-23(22)26-21-12-10-20(11-13-21)17(2)3/h10-13,17,26H,9,14-16H2,1-8H3
InChIKeyNHRRSPDSOMKSHR-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.86
Rot. Bonds5

About tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176942297) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176942297
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nametert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC(C)=C(C)C1=C(Nc2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H38N2O2/c1-9-18(4)19(5)22-16-27(24(28)29-25(6,7)8)15-14-23(22)26-21-12-10-20(11-13-21)17(2)3/h10-13,17,26H,9,14-16H2,1-8H3
InChIKeyNHRRSPDSOMKSHR-UHFFFAOYSA-N
XLogP6.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
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tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 71305794
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176942297) is tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC(C)=C(C)C1=C(Nc2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NHRRSPDSOMKSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-9-18(4)19(5)22-16-27(24(28)29-25(6,7)8)15-14-23(22)26-21-12-10-20(11-13-21)17(2)3/h10-13,17,26H,9,14-16H2,1-8H3.
What are the key properties of tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 398.59 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methylpent-2-en-2-yl)-4-(4-propan-2-ylanilino)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176942297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).