(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide

C26H33NO3 — CID 44716767

IUPAC(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
SMILESC=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)N(C)Cc1ccccc1)CC2
InChIInChI=1S/C26H33NO3/c1-6-14-30-23-15-17(2)21-12-13-22(25(28)24(21)19(23)4)18(3)26(29)27(5)16-20-10-8-7-9-11-20/h6-11,15,18,22,25,28H,1,12-14,16H2,2-5H3/t18-,22?,25+/m0/s1
InChIKeyIPSAIBPRFVIFDL-RNDFPHBYSA-N
MW407.55 g/mol
LogP4.76
Rot. Bonds7

About (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide

(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide (PubChem CID 44716767) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
PubChem CID44716767
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
SMILESC=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)N(C)Cc1ccccc1)CC2
InChIInChI=1S/C26H33NO3/c1-6-14-30-23-15-17(2)21-12-13-22(25(28)24(21)19(23)4)18(3)26(29)27(5)16-20-10-8-7-9-11-20/h6-11,15,18,22,25,28H,1,12-14,16H2,2-5H3/t18-,22?,25+/m0/s1
InChIKeyIPSAIBPRFVIFDL-RNDFPHBYSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-[(1R,2R)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
CID 26763357
(2S)-2-[(1R,2R)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methyl-N-prop-2-enylpropanamide
CID 11883209
(2S)-2-[(1R)-1-hydroxy-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-methoxyethyl)propanamide
CID 45361345
(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 11867349
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)-N-methylpropanamide
CID 28631292
(2S)-2-amino-N-benzyl-3-cyclopropyl-N-methylpropanamide
CID 130520934
(2R)-N-benzyl-2-hydroxy-N-methylpent-4-enamide
CID 11172024
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
N-[(2S,3S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxopentan-2-yl]benzamide
CID 24544774
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
N-benzyl-N-methyl-3-[[2-(2-prop-2-enoxyanilino)acetyl]amino]benzamide
CID 54824668

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide (CID 44716767) is (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide is C=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)N(C)Cc1ccccc1)CC2.
What is the InChIKey of (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide?
The InChIKey is IPSAIBPRFVIFDL-RNDFPHBYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-6-14-30-23-15-17(2)21-12-13-22(25(28)24(21)19(23)4)18(3)26(29)27(5)16-20-10-8-7-9-11-20/h6-11,15,18,22,25,28H,1,12-14,16H2,2-5H3/t18-,22?,25+/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide?
(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide has a molecular weight of 407.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide is sourced from PubChem (CID 44716767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).