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

C18H27N3O2 — CID 104952433

IUPACtert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
InChIInChI=1S/C18H27N3O2/c1-14(16-6-5-9-19-13-16)20-12-15-7-10-21(11-8-15)17(22)23-18(2,3)4/h5-7,9,13-14,20H,8,10-12H2,1-4H3
InChIKeyASKZFSCQUUTLTR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104952433) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104952433
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
InChIInChI=1S/C18H27N3O2/c1-14(16-6-5-9-19-13-16)20-12-15-7-10-21(11-8-15)17(22)23-18(2,3)4/h5-7,9,13-14,20H,8,10-12H2,1-4H3
InChIKeyASKZFSCQUUTLTR-UHFFFAOYSA-N
XLogP3.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102976986
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
2-[[(1R)-1-pyridin-3-ylethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81404885
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162410769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104952433) is tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1.
What is the InChIKey of tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ASKZFSCQUUTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(16-6-5-9-19-13-16)20-12-15-7-10-21(11-8-15)17(22)23-18(2,3)4/h5-7,9,13-14,20H,8,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104952433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).