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

C27H45N3O3 — CID 67193802

IUPAC(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCCOCCCOC(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H45N3O3/c1-2-32-17-10-18-33-26(23-13-7-4-8-14-23)24-15-9-16-30(21-24)27(31)29-25(20-28)19-22-11-5-3-6-12-22/h4,7-8,13-14,22,24-26H,2-3,5-6,9-12,15-21,28H2,1H3,(H,29,31)/t24-,25+,26?/m1/s1
InChIKeyDOQMKUCDLJZWHR-DUGVZXTISA-N
MW459.68 g/mol
LogP4.89
Rot. Bonds12

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

(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (PubChem CID 67193802) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
PubChem CID67193802
Molecular FormulaC27H45N3O3
Molecular Weight459.68 g/mol
Exact Mass459.35
IUPAC Name(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCCOCCCOC(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H45N3O3/c1-2-32-17-10-18-33-26(23-13-7-4-8-14-23)24-15-9-16-30(21-24)27(31)29-25(20-28)19-22-11-5-3-6-12-22/h4,7-8,13-14,22,24-26H,2-3,5-6,9-12,15-21,28H2,1H3,(H,29,31)/t24-,25+,26?/m1/s1
InChIKeyDOQMKUCDLJZWHR-DUGVZXTISA-N
XLogP4.89
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.89
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

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 143215087
(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67194545
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[3-ethoxypropoxy-(3-fluorophenyl)methyl]piperidine-1-carboxamide
CID 67190425
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide
CID 143215159
(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-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(R)-3-ethoxypropoxy-(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 67191571
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
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
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide
CID 59383001

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (CID 67193802) is (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is CCOCCCOC(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1.
What is the InChIKey of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The InChIKey is DOQMKUCDLJZWHR-DUGVZXTISA-N. The full InChI is InChI=1S/C27H45N3O3/c1-2-32-17-10-18-33-26(23-13-7-4-8-14-23)24-15-9-16-30(21-24)27(31)29-25(20-28)19-22-11-5-3-6-12-22/h4,7-8,13-14,22,24-26H,2-3,5-6,9-12,15-21,28H2,1H3,(H,29,31)/t24-,25+,26?/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide has a molecular weight of 459.68 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 67193802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).