(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide

C19H30N2O3 — CID 95862793

IUPAC(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)CCO1
InChIInChI=1S/C19H30N2O3/c1-19(2,23)10-9-15-5-7-16(8-6-15)13-21-11-12-24-17(14-21)18(22)20(3)4/h5-8,17,23H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyYHQYERWVXQTDSX-KRWDZBQOSA-N
MW334.46 g/mol
LogP1.68
Rot. Bonds6

About (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide

(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide (PubChem CID 95862793) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
PubChem CID95862793
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)CCO1
InChIInChI=1S/C19H30N2O3/c1-19(2,23)10-9-15-5-7-16(8-6-15)13-21-11-12-24-17(14-21)18(22)20(3)4/h5-8,17,23H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyYHQYERWVXQTDSX-KRWDZBQOSA-N
XLogP1.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N,N-dimethylmorpholine-2-carboxamide;N,N-dimethylmorpholine-2-carboxamide
CID 161414096
4-benzyl-N-ethyl-N-(2-hydroxy-2-methylpropyl)morpholine-2-carboxamide
CID 111596452
4-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70755812
2-methyl-4-[4-[[(2R)-2-pyridin-3-ylmorpholin-4-yl]methyl]phenyl]butan-2-ol
CID 99928163
2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 70744337
2-[[(2S)-4-benzylmorpholine-2-carbonyl]-methylamino]acetic acid
CID 124589089
(3R)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidin-3-ol
CID 70761607
2-[(4-benzylmorpholine-2-carbonyl)-methylamino]propanoic acid
CID 119359267
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
2-methyl-4-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]butan-2-ol
CID 70766914
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2,2-dimethylpropyl)morpholine-2-carboxamide
CID 16755586

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide?
The IUPAC name of (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide (CID 95862793) is (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide is CN(C)C(=O)[C@@H]1CN(Cc2ccc(CCC(C)(C)O)cc2)CCO1.
What is the InChIKey of (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide?
The InChIKey is YHQYERWVXQTDSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,23)10-9-15-5-7-16(8-6-15)13-21-11-12-24-17(14-21)18(22)20(3)4/h5-8,17,23H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide?
(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide is sourced from PubChem (CID 95862793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).