N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide

C22H26N2O3 — CID 44598678

IUPACN-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide
SMILESO=C(CN[C@H]1C=C[C@@H](c2ccccc2)[C@@H](O)[C@@H]1CO)NCc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-15-19-20(12-11-18(22(19)27)17-9-5-2-6-10-17)23-14-21(26)24-13-16-7-3-1-4-8-16/h1-12,18-20,22-23,25,27H,13-15H2,(H,24,26)/t18-,19+,20-,22+/m0/s1
InChIKeyLPFKGOGMVBYEDM-CUXKYVRBSA-N
MW366.46 g/mol
LogP1.58
Rot. Bonds7

About N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide

N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide (PubChem CID 44598678) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide
PubChem CID44598678
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide
SMILESO=C(CN[C@H]1C=C[C@@H](c2ccccc2)[C@@H](O)[C@@H]1CO)NCc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-15-19-20(12-11-18(22(19)27)17-9-5-2-6-10-17)23-14-21(26)24-13-16-7-3-1-4-8-16/h1-12,18-20,22-23,25,27H,13-15H2,(H,24,26)/t18-,19+,20-,22+/m0/s1
InChIKeyLPFKGOGMVBYEDM-CUXKYVRBSA-N
XLogP1.58
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-hydroxycyclohexyl)amino]acetamide
CID 103601287
N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
N-benzyl-2-[(2,6-dimethylcyclohexyl)amino]acetamide
CID 60972200
N-benzyl-2-[(2-tert-butylcyclohexyl)amino]acetamide
CID 55868668
N-benzyl-2-hydrazinylacetamide
CID 15514349
N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
CID 79959123
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
N-benzyl-2-[(2,2-dimethylcyclopentyl)amino]acetamide
CID 79859713
4-[[2-(benzylamino)-2-oxoethyl]amino]piperidine-1-carboxamide
CID 60972447
(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol
CID 122401009
N-benzyl-2-[(1,5-dimethylpyrrolidin-3-yl)amino]acetamide
CID 81333096
N-benzyl-2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]amino]acetamide
CID 61488975

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide (CID 44598678) is N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide is O=C(CN[C@H]1C=C[C@@H](c2ccccc2)[C@@H](O)[C@@H]1CO)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide?
The InChIKey is LPFKGOGMVBYEDM-CUXKYVRBSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-15-19-20(12-11-18(22(19)27)17-9-5-2-6-10-17)23-14-21(26)24-13-16-7-3-1-4-8-16/h1-12,18-20,22-23,25,27H,13-15H2,(H,24,26)/t18-,19+,20-,22+/m0/s1.
What are the key properties of N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide?
N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide has a molecular weight of 366.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(1S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-phenylcyclohex-2-en-1-yl]amino]acetamide is sourced from PubChem (CID 44598678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).