(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide

C18H27N3O3 — CID 100847173

IUPAC(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27N3O3/c1-5-12(2)19-17(22)15-6-8-16(9-7-15)20-18(23)21-10-13(3)24-14(4)11-21/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyKDMAPOPPSNHSTN-IHRRRGAJSA-N
MW333.43 g/mol
LogP2.86
Rot. Bonds4

About (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide

(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 100847173) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID100847173
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H27N3O3/c1-5-12(2)19-17(22)15-6-8-16(9-7-15)20-18(23)21-10-13(3)24-14(4)11-21/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyKDMAPOPPSNHSTN-IHRRRGAJSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122077559
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
(2R,6R)-2,6-dimethyl-N-(4-propan-2-yloxyphenyl)morpholine-4-carboxamide
CID 94187636
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
(2R,6R)-2,6-dimethyl-N-[4-(2-methylsulfanylethyl)phenyl]morpholine-4-carboxamide
CID 95315876
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide (CID 100847173) is (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide is CC[C@H](C)NC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is KDMAPOPPSNHSTN-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-12(2)19-17(22)15-6-8-16(9-7-15)20-18(23)21-10-13(3)24-14(4)11-21/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide?
(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 100847173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).