(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide

C23H31N3O4 — CID 96536863

IUPAC(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide
SMILESCN(C)C[C@H](O)COc1ccc(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C23H31N3O4/c1-25(2)15-20(27)17-30-21-10-8-19(9-11-21)24-23(28)22-16-26(12-13-29-22)14-18-6-4-3-5-7-18/h3-11,20,22,27H,12-17H2,1-2H3,(H,24,28)/t20-,22-/m0/s1
InChIKeyLJVBCERZVHTEPW-UNMCSNQZSA-N
MW413.52 g/mol
LogP1.83
Rot. Bonds9

About (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide

(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide (PubChem CID 96536863) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide
PubChem CID96536863
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide
SMILESCN(C)C[C@H](O)COc1ccc(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C23H31N3O4/c1-25(2)15-20(27)17-30-21-10-8-19(9-11-21)24-23(28)22-16-26(12-13-29-22)14-18-6-4-3-5-7-18/h3-11,20,22,27H,12-17H2,1-2H3,(H,24,28)/t20-,22-/m0/s1
InChIKeyLJVBCERZVHTEPW-UNMCSNQZSA-N
XLogP1.83
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-4-[(2-propan-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxamide
CID 110246611
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
N-(2-amino-5-methoxyphenyl)-4-benzylmorpholine-2-carboxamide
CID 119420780
(2S)-2-[(4-benzylmorpholine-2-carbonyl)amino]hexanoic acid
CID 120615247
1-(dimethylamino)-3-[4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45194442
(2R)-4-benzyl-N-[(1R)-1-cyano-2-methylpropyl]morpholine-2-carboxamide
CID 97216021
(2S)-4-benzyl-N-(2-methoxyethyl)morpholine-2-carboxamide
CID 95636050
2-[[(2S)-4-benzylmorpholine-2-carbonyl]-methylamino]acetic acid
CID 124589089
2-[(4-benzylmorpholine-2-carbonyl)-methylamino]propanoic acid
CID 119359267
(2S)-4-benzyl-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]morpholine-2-carboxamide
CID 95775872
4-benzyl-N-[1-(furan-2-yl)propan-2-yl]morpholine-2-carboxamide
CID 75373190
(2S)-4-benzyl-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)morpholine-2-carboxamide
CID 97259995

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide (CID 96536863) is (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide is CN(C)C[C@H](O)COc1ccc(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1.
What is the InChIKey of (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide?
The InChIKey is LJVBCERZVHTEPW-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-25(2)15-20(27)17-30-21-10-8-19(9-11-21)24-23(28)22-16-26(12-13-29-22)14-18-6-4-3-5-7-18/h3-11,20,22,27H,12-17H2,1-2H3,(H,24,28)/t20-,22-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide?
(2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]morpholine-2-carboxamide is sourced from PubChem (CID 96536863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).