N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide

C19H26N2O2 — CID 97039116

IUPACN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
SMILESC[C@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C19H26N2O2/c1-16-14-21(15-17(2)23-16)13-7-6-12-20-19(22)11-10-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,12-15H2,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyRORMFZFDSSXPDW-IRXDYDNUSA-N
MW314.43 g/mol
LogP2.04
Rot. Bonds5

About N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide (PubChem CID 97039116) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
PubChem CID97039116
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
SMILESC[C@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C19H26N2O2/c1-16-14-21(15-17(2)23-16)13-7-6-12-20-19(22)11-10-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,12-15H2,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyRORMFZFDSSXPDW-IRXDYDNUSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825463
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119840992
N-butyl-3-phenylprop-2-ynamide
CID 141247412
(2R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2-methoxypropanamide
CID 97039119
2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 119841025
3-(2-aminophenyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]propanamide;dihydrochloride
CID 120612238
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97039134
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 71973238
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-pyridin-2-ylurea
CID 51084139

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide (CID 97039116) is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide is C[C@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide?
The InChIKey is RORMFZFDSSXPDW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-16-14-21(15-17(2)23-16)13-7-6-12-20-19(22)11-10-18-8-4-3-5-9-18/h3-5,8-9,16-17H,6-7,12-15H2,1-2H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide?
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide has a molecular weight of 314.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 97039116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).