propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate

C20H30BrN3O2 — CID 129253306

IUPACpropyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C20H30BrN3O2/c1-2-12-26-20(25)18-13-15(21)14-22-19(18)24-10-8-17(9-11-24)23-16-6-4-3-5-7-16/h13-14,16-17,23H,2-12H2,1H3
InChIKeyDFFYRFLZVTXDOL-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.30
Rot. Bonds6

About propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate

propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 129253306) has the molecular formula C20H30BrN3O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID129253306
Molecular FormulaC20H30BrN3O2
Molecular Weight424.38 g/mol
Exact Mass423.15
IUPAC Namepropyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C20H30BrN3O2/c1-2-12-26-20(25)18-13-15(21)14-22-19(18)24-10-8-17(9-11-24)23-16-6-4-3-5-7-16/h13-14,16-17,23H,2-12H2,1H3
InChIKeyDFFYRFLZVTXDOL-UHFFFAOYSA-N
XLogP4.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 73295355
N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 118263663
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
CID 139325130
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-(2-oxopropyl)pyridine-3-carboxylate
CID 148579322
5-bromo-2-[4-[3-(cyclohexylamino)propyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 139324890
methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
CID 129253288
methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
CID 149001963
methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 118263623
N-(1-aminoethyl)-2-[4-(cyclohexylamino)piperidin-1-yl]-5-cyclopropylpyridine-3-carboxamide
CID 123519804
3-O-ethyl 5-O-methyl 2-[4-[(2-hydroxycyclohexyl)amino]piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate
CID 2796048

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate (CID 129253306) is propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate is CCCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1.
What is the InChIKey of propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is DFFYRFLZVTXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O2/c1-2-12-26-20(25)18-13-15(21)14-22-19(18)24-10-8-17(9-11-24)23-16-6-4-3-5-7-16/h13-14,16-17,23H,2-12H2,1H3.
What are the key properties of propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate?
propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 129253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).