N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

C26H43N3O3 — CID 143215087

IUPACN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCOCCCO[C@@H](c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C26H43N3O3/c1-31-16-9-17-32-25(22-12-6-3-7-13-22)23-14-8-15-29(20-23)26(30)28-24(19-27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-20,27H2,1H3,(H,28,30)/t23?,24-,25-/m0/s1
InChIKeyWMJKWWVIOIGGCK-DJHGOXGWSA-N
MW445.65 g/mol
LogP4.50
Rot. Bonds11

About N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (PubChem CID 143215087) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
PubChem CID143215087
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCOCCCO[C@@H](c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C26H43N3O3/c1-31-16-9-17-32-25(22-12-6-3-7-13-22)23-14-8-15-29(20-23)26(30)28-24(19-27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-20,27H2,1H3,(H,28,30)/t23?,24-,25-/m0/s1
InChIKeyWMJKWWVIOIGGCK-DJHGOXGWSA-N
XLogP4.50
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67193802
(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67194545
(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine
CID 69470940
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide
CID 143215159
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidine-1-carbonyl chloride
CID 87303059
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87303382
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11720233
3-cyclohexyl-2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]propan-1-amine
CID 123870665
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
CID 67192556
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 11642180
3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one
CID 68721259

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (CID 143215087) is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is COCCCO[C@@H](c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The InChIKey is WMJKWWVIOIGGCK-DJHGOXGWSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-31-16-9-17-32-25(22-12-6-3-7-13-22)23-14-8-15-29(20-23)26(30)28-24(19-27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-20,27H2,1H3,(H,28,30)/t23?,24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 143215087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).