N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide

C25H39N3O3 — CID 57257206

IUPACN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)N(CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1
InChIInChI=1S/C25H39N3O3/c1-19-18-27(13-12-25(19,2)20-8-7-11-22(29)16-20)14-15-28(21-9-5-4-6-10-21)24(31)17-23(30)26-3/h7-8,11,16,19,21,29H,4-6,9-10,12-15,17-18H2,1-3H3,(H,26,30)/t19-,25-/m0/s1
InChIKeyFVHYQANWTOAJRG-DFBJGRDBSA-N
MW429.61 g/mol
LogP3.29
Rot. Bonds7

About N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide

N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide (PubChem CID 57257206) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide
PubChem CID57257206
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)N(CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1
InChIInChI=1S/C25H39N3O3/c1-19-18-27(13-12-25(19,2)20-8-7-11-22(29)16-20)14-15-28(21-9-5-4-6-10-21)24(31)17-23(30)26-3/h7-8,11,16,19,21,29H,4-6,9-10,12-15,17-18H2,1-3H3,(H,26,30)/t19-,25-/m0/s1
InChIKeyFVHYQANWTOAJRG-DFBJGRDBSA-N
XLogP3.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide?
The IUPAC name of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide (CID 57257206) is N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide.
What is the SMILES notation for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide?
The canonical SMILES for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide is CNC(=O)CC(=O)N(CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide?
The InChIKey is FVHYQANWTOAJRG-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19-18-27(13-12-25(19,2)20-8-7-11-22(29)16-20)14-15-28(21-9-5-4-6-10-21)24(31)17-23(30)26-3/h7-8,11,16,19,21,29H,4-6,9-10,12-15,17-18H2,1-3H3,(H,26,30)/t19-,25-/m0/s1.
What are the key properties of N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide?
N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide has a molecular weight of 429.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]-N-methylpropanediamide is sourced from PubChem (CID 57257206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).