tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H33NO3 — CID 67199037

IUPACtert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(OCCCc2ccccc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33NO3/c1-20-19-23(29-18-8-11-21-9-6-5-7-10-21)12-13-24(20)22-14-16-27(17-15-22)25(28)30-26(2,3)4/h5-7,9-10,12-14,19H,8,11,15-18H2,1-4H3
InChIKeyQKNPAJHKKZMFTJ-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67199037) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67199037
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Nametert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(OCCCc2ccccc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33NO3/c1-20-19-23(29-18-8-11-21-9-6-5-7-10-21)12-13-24(20)22-14-16-27(17-15-22)25(28)30-26(2,3)4/h5-7,9-10,12-14,19H,8,11,15-18H2,1-4H3
InChIKeyQKNPAJHKKZMFTJ-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(3-methoxypropoxy)-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66844848
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118897
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67199037) is tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(OCCCc2ccccc2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QKNPAJHKKZMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-20-19-23(29-18-8-11-21-9-6-5-7-10-21)12-13-24(20)22-14-16-27(17-15-22)25(28)30-26(2,3)4/h5-7,9-10,12-14,19H,8,11,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67199037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).