2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

C35H51N3O3 — CID 54176752

IUPAC2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)CC1CCCCC1
InChIInChI=1S/C35H51N3O3/c1-27(2)23-33(37(3)25-29-13-7-4-8-14-29)34(39)36-32(35(40)38-21-11-6-12-22-38)24-28-17-19-31(20-18-28)41-26-30-15-9-5-10-16-30/h5,9-10,15-20,27,29,32-33H,4,6-8,11-14,21-26H2,1-3H3,(H,36,39)
InChIKeyOYXVGBLHSLYWBP-UHFFFAOYSA-N
MW561.81 g/mol
LogP6.23
Rot. Bonds13

About 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 54176752) has the molecular formula C35H51N3O3 and a molecular weight of 561.81 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
PubChem CID54176752
Molecular FormulaC35H51N3O3
Molecular Weight561.81 g/mol
Exact Mass561.39
IUPAC Name2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)CC1CCCCC1
InChIInChI=1S/C35H51N3O3/c1-27(2)23-33(37(3)25-29-13-7-4-8-14-29)34(39)36-32(35(40)38-21-11-6-12-22-38)24-28-17-19-31(20-18-28)41-26-30-15-9-5-10-16-30/h5,9-10,15-20,27,29,32-33H,4,6-8,11-14,21-26H2,1-3H3,(H,36,39)
InChIKeyOYXVGBLHSLYWBP-UHFFFAOYSA-N
XLogP6.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 73198092
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide
CID 70069585
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]pentanamide
CID 70060885
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 54176837
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 54176752) is 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is CC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)CC1CCCCC1.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The InChIKey is OYXVGBLHSLYWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O3/c1-27(2)23-33(37(3)25-29-13-7-4-8-14-29)34(39)36-32(35(40)38-21-11-6-12-22-38)24-28-17-19-31(20-18-28)41-26-30-15-9-5-10-16-30/h5,9-10,15-20,27,29,32-33H,4,6-8,11-14,21-26H2,1-3H3,(H,36,39).
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 561.81 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 54176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).