N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide

C19H27NO2 — CID 59101047

IUPACN-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide
SMILESC=CC[C@H]1C[C@](C)(CNC(=O)c2ccccc2C)CC[C@@H]1O
InChIInChI=1S/C19H27NO2/c1-4-7-15-12-19(3,11-10-17(15)21)13-20-18(22)16-9-6-5-8-14(16)2/h4-6,8-9,15,17,21H,1,7,10-13H2,2-3H3,(H,20,22)/t15-,17-,19+/m0/s1
InChIKeyUSZFILHSBPAEEO-VDZJLULYSA-N
MW301.43 g/mol
LogP3.47
Rot. Bonds5

About N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide

N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide (PubChem CID 59101047) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide
PubChem CID59101047
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC NameN-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide
SMILESC=CC[C@H]1C[C@](C)(CNC(=O)c2ccccc2C)CC[C@@H]1O
InChIInChI=1S/C19H27NO2/c1-4-7-15-12-19(3,11-10-17(15)21)13-20-18(22)16-9-6-5-8-14(16)2/h4-6,8-9,15,17,21H,1,7,10-13H2,2-3H3,(H,20,22)/t15-,17-,19+/m0/s1
InChIKeyUSZFILHSBPAEEO-VDZJLULYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[(2S)-2-benzyl-3-hydroxypropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide (CID 59101047) is N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide is C=CC[C@H]1C[C@](C)(CNC(=O)c2ccccc2C)CC[C@@H]1O.
What is the InChIKey of N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide?
The InChIKey is USZFILHSBPAEEO-VDZJLULYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-4-7-15-12-19(3,11-10-17(15)21)13-20-18(22)16-9-6-5-8-14(16)2/h4-6,8-9,15,17,21H,1,7,10-13H2,2-3H3,(H,20,22)/t15-,17-,19+/m0/s1.
What are the key properties of N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide?
N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide has a molecular weight of 301.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,4S)-4-hydroxy-1-methyl-3-prop-2-enylcyclohexyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 59101047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).