(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate

C37H55N3O5 — CID 159218124

IUPAC(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.CC[C@](OC(=O)Nc1ccccc1)(c1cccc(OC)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C22H30N2O3.C15H25NO2/c1-6-22(17(2)16-24(3)4,18-11-10-14-20(15-18)26-5)27-21(25)23-19-12-8-7-9-13-19;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-15,17H,6,16H2,1-5H3,(H,23,25);7-10,12,17H,6,11H2,1-5H3/t17-,22+;12-,15-/m00/s1
InChIKeyKRIKVURYLUOVFK-POCWMTKPSA-N
MW621.86 g/mol
LogP7.24
Rot. Bonds14

About (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate

(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate (PubChem CID 159218124) has the molecular formula C37H55N3O5 and a molecular weight of 621.86 g/mol. Its IUPAC name is (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
PubChem CID159218124
Molecular FormulaC37H55N3O5
Molecular Weight621.86 g/mol
Exact Mass621.41
IUPAC Name(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.CC[C@](OC(=O)Nc1ccccc1)(c1cccc(OC)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C22H30N2O3.C15H25NO2/c1-6-22(17(2)16-24(3)4,18-11-10-14-20(15-18)26-5)27-21(25)23-19-12-8-7-9-13-19;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-15,17H,6,16H2,1-5H3,(H,23,25);7-10,12,17H,6,11H2,1-5H3/t17-,22+;12-,15-/m00/s1
InChIKeyKRIKVURYLUOVFK-POCWMTKPSA-N
XLogP7.24
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate with MolForge

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Related Compounds

(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 91443203
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 160584558
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
(2R,3S)-2-ethyl-3-methoxy-3-(3-methoxyphenyl)-N,N-dimethylpentan-1-amine
CID 142251053
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706
1-(dimethylamino)-3-[(3-methoxyphenyl)methyl]-2-methylpentan-3-ol
CID 174842285
2-hydroxy-N-(3-methoxyphenyl)-2,2-diphenylacetamide
CID 828005
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
CID 142838917

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate?
The IUPAC name of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate (CID 159218124) is (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate.
What is the SMILES notation for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate?
The canonical SMILES for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate is CC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.CC[C@](OC(=O)Nc1ccccc1)(c1cccc(OC)c1)[C@@H](C)CN(C)C.
What is the InChIKey of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate?
The InChIKey is KRIKVURYLUOVFK-POCWMTKPSA-N. The full InChI is InChI=1S/C22H30N2O3.C15H25NO2/c1-6-22(17(2)16-24(3)4,18-11-10-14-20(15-18)26-5)27-21(25)23-19-12-8-7-9-13-19;1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-15,17H,6,16H2,1-5H3,(H,23,25);7-10,12,17H,6,11H2,1-5H3/t17-,22+;12-,15-/m00/s1.
What are the key properties of (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate?
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate has a molecular weight of 621.86 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 159218124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).