tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C27H36N2O3 — CID 143423150

IUPACtert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.Cc1ccccc1C(=O)N(Cc1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30N2O3.C2H6/c1-19-10-8-9-13-22(19)23(28)27(18-20-11-6-5-7-12-20)21-14-16-26(17-15-21)24(29)30-25(2,3)4;1-2/h5-14H,15-18H2,1-4H3;1-2H3
InChIKeyAIRVNDREWOKQEM-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.19
Rot. Bonds4

About tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 143423150) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID143423150
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nametert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.Cc1ccccc1C(=O)N(Cc1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30N2O3.C2H6/c1-19-10-8-9-13-22(19)23(28)27(18-20-11-6-5-7-12-20)21-14-16-26(17-15-21)24(29)30-25(2,3)4;1-2/h5-14H,15-18H2,1-4H3;1-2H3
InChIKeyAIRVNDREWOKQEM-UHFFFAOYSA-N
XLogP6.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
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CID 67199037
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tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
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CID 139916466
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935850
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163764815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 143423150) is tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.Cc1ccccc1C(=O)N(Cc1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is AIRVNDREWOKQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C2H6/c1-19-10-8-9-13-22(19)23(28)27(18-20-11-6-5-7-12-20)21-14-16-26(17-15-21)24(29)30-25(2,3)4;1-2/h5-14H,15-18H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 436.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 143423150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).