(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

C29H49N3O3 — CID 67194545

IUPAC(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCCCNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
InChIInChI=1S/C29H49N3O3/c1-3-17-30-22-27(21-24-12-6-4-7-13-24)31-29(33)32-18-10-16-26(23-32)28(35-20-11-19-34-2)25-14-8-5-9-15-25/h5,8-9,14-15,24,26-28,30H,3-4,6-7,10-13,16-23H2,1-2H3,(H,31,33)/t26-,27?,28+/m1/s1
InChIKeyWEKCPLAVBPNHRX-UNQNHFTRSA-N
MW487.73 g/mol
LogP5.54
Rot. Bonds14

About (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (PubChem CID 67194545) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
PubChem CID67194545
Molecular FormulaC29H49N3O3
Molecular Weight487.73 g/mol
Exact Mass487.38
IUPAC Name(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCCCNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
InChIInChI=1S/C29H49N3O3/c1-3-17-30-22-27(21-24-12-6-4-7-13-24)31-29(33)32-18-10-16-26(23-32)28(35-20-11-19-34-2)25-14-8-5-9-15-25/h5,8-9,14-15,24,26-28,30H,3-4,6-7,10-13,16-23H2,1-2H3,(H,31,33)/t26-,27?,28+/m1/s1
InChIKeyWEKCPLAVBPNHRX-UNQNHFTRSA-N
XLogP5.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.54
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-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67193802
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidine-1-carbonyl chloride
CID 87303059
(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)-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
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 11642180
(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(R)-(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 67189811
(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 67189813
3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87303012
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (CID 67194545) is (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is CCCNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1.
What is the InChIKey of (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The InChIKey is WEKCPLAVBPNHRX-UNQNHFTRSA-N. The full InChI is InChI=1S/C29H49N3O3/c1-3-17-30-22-27(21-24-12-6-4-7-13-24)31-29(33)32-18-10-16-26(23-32)28(35-20-11-19-34-2)25-14-8-5-9-15-25/h5,8-9,14-15,24,26-28,30H,3-4,6-7,10-13,16-23H2,1-2H3,(H,31,33)/t26-,27?,28+/m1/s1.
What are the key properties of (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide has a molecular weight of 487.73 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 67194545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).