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

C21H29NO3 — CID 44716768

IUPAC(2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
SMILESC=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)NC1CC1)CC2
InChIInChI=1S/C21H29NO3/c1-5-10-25-18-11-12(2)16-8-9-17(20(23)19(16)14(18)4)13(3)21(24)22-15-6-7-15/h5,11,13,15,17,20,23H,1,6-10H2,2-4H3,(H,22,24)/t13-,17?,20+/m0/s1
InChIKeyLTMFUXCDGSPPHT-DOPOYZHKSA-N
MW343.47 g/mol
LogP3.38
Rot. Bonds6

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

(2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide (PubChem CID 44716768) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
PubChem CID44716768
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
SMILESC=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)NC1CC1)CC2
InChIInChI=1S/C21H29NO3/c1-5-10-25-18-11-12(2)16-8-9-17(20(23)19(16)14(18)4)13(3)21(24)22-15-6-7-15/h5,11,13,15,17,20,23H,1,6-10H2,2-4H3,(H,22,24)/t13-,17?,20+/m0/s1
InChIKeyLTMFUXCDGSPPHT-DOPOYZHKSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
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)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
CID 44716767
(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,2R)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methyl-N-prop-2-enylpropanamide
CID 11883209
(2S)-N-benzyl-2-[(1R,2R)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
CID 26763357
2-[[7-[1-(cyclopropylamino)-1-oxopropan-2-yl]-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 3704249
(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
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
(2S)-2-[(2R)-7-(2-methoxy-2-oxoethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid
CID 26763396
6-(2-aminopropoxy)-N-cyclopropyl-7-methyl-2,3-dihydro-1H-indene-4-carboxamide
CID 171800882
(2S)-2-[(2R)-7-[2-(dimethylamino)ethoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid
CID 26763381
N-cyclooctyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 46771023
(2R)-N-cyclopropyl-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 8680316

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide (CID 44716768) is (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide is C=CCOc1cc(C)c2c(c1C)[C@H](O)C([C@H](C)C(=O)NC1CC1)CC2.
What is the InChIKey of (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The InChIKey is LTMFUXCDGSPPHT-DOPOYZHKSA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-10-25-18-11-12(2)16-8-9-17(20(23)19(16)14(18)4)13(3)21(24)22-15-6-7-15/h5,11,13,15,17,20,23H,1,6-10H2,2-4H3,(H,22,24)/t13-,17?,20+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
(2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide has a molecular weight of 343.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide is sourced from PubChem (CID 44716768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).