pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate

C18H29N3O3 — CID 59049705

IUPACpentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CCCCN1CNc1ccc(OC)nc1
InChIInChI=1S/C18H29N3O3/c1-3-4-7-12-24-18(22)16-8-5-6-11-21(16)14-20-15-9-10-17(23-2)19-13-15/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyIYFOPUJWAHVSFA-INIZCTEOSA-N
MW335.45 g/mol
LogP3.05
Rot. Bonds9

About pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate

pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate (PubChem CID 59049705) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namepentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate
PubChem CID59049705
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namepentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CCCCN1CNc1ccc(OC)nc1
InChIInChI=1S/C18H29N3O3/c1-3-4-7-12-24-18(22)16-8-5-6-11-21(16)14-20-15-9-10-17(23-2)19-13-15/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyIYFOPUJWAHVSFA-INIZCTEOSA-N
XLogP3.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate
CID 59049740
benzyl (2S)-1-[[(6-morpholin-4-yl-3-pyridinyl)amino]methyl]piperidine-2-carboxylate
CID 59893765
dodecanoic acid;N-(6-methoxy-3-pyridinyl)cyclopropanecarboxamide
CID 14304482
acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane
CID 143895737
(2S)-1-(cyclohexanecarbonyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51951158
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
(5-oxo-5-phenylmethoxypentyl) (2S)-1-[2-oxo-2-(pentylamino)ethyl]pyrrolidine-2-carboxylate
CID 67865577
2-[(6-methoxy-3-pyridinyl)amino]-N-pentylpropanamide
CID 43114026
ethyl 1-[(6-hydrazinyl-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 62245302

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate?
The IUPAC name of pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate (CID 59049705) is pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate.
What is the SMILES notation for pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate?
The canonical SMILES for pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate is CCCCCOC(=O)[C@@H]1CCCCN1CNc1ccc(OC)nc1.
What is the InChIKey of pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate?
The InChIKey is IYFOPUJWAHVSFA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-3-4-7-12-24-18(22)16-8-5-6-11-21(16)14-20-15-9-10-17(23-2)19-13-15/h9-10,13,16,20H,3-8,11-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate?
pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 59049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).