(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide

C21H23NO2 — CID 42627898

IUPAC(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-8-20(23)22-21-18-12-7-6-11-17(18)13-14-19(21)24-15-16-9-4-3-5-10-16/h2-12,19,21H,13-15H2,1H3,(H,22,23)/b8-2+/t19-,21-/m1/s1
InChIKeyLHABXAXEZUENHS-QKHDBXIKSA-N
MW321.42 g/mol
LogP3.95
Rot. Bonds5

About (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide

(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide (PubChem CID 42627898) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide
PubChem CID42627898
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-8-20(23)22-21-18-12-7-6-11-17(18)13-14-19(21)24-15-16-9-4-3-5-10-16/h2-12,19,21H,13-15H2,1H3,(H,22,23)/b8-2+/t19-,21-/m1/s1
InChIKeyLHABXAXEZUENHS-QKHDBXIKSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1R,2S)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 42627892
N-[(1R,2S)-2-(methoxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 134952452
N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 162747128
N-phenylmethoxy-2,3-dihydro-1H-inden-1-amine
CID 82710227
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1S,2S)-2-[(E)-but-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 101152494
N-[(1R,2S)-2-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 139750970
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
N-(2-phenylmethoxycyclohexyl)prop-2-enamide
CID 139017249
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide (CID 42627898) is (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide is C/C=C/C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1.
What is the InChIKey of (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide?
The InChIKey is LHABXAXEZUENHS-QKHDBXIKSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-8-20(23)22-21-18-12-7-6-11-17(18)13-14-19(21)24-15-16-9-4-3-5-10-16/h2-12,19,21H,13-15H2,1H3,(H,22,23)/b8-2+/t19-,21-/m1/s1.
What are the key properties of (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide?
(E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2R)-2-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]but-2-enamide is sourced from PubChem (CID 42627898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).