4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one

C30H32N2O3 — CID 142177119

IUPAC4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one
SMILESC#CC(=O)c1ccccc1.Cc1ccc(C(=O)NCC2CN(CCc3ccccc3)CCO2)cc1
InChIInChI=1S/C21H26N2O2.C9H6O/c1-17-7-9-19(10-8-17)21(24)22-15-20-16-23(13-14-25-20)12-11-18-5-3-2-4-6-18;1-2-9(10)8-6-4-3-5-7-8/h2-10,20H,11-16H2,1H3,(H,22,24);1,3-7H
InChIKeyPUZLXUCDTPJPHN-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.17
Rot. Bonds7

About 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one

4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one (PubChem CID 142177119) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one
PubChem CID142177119
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one
SMILESC#CC(=O)c1ccccc1.Cc1ccc(C(=O)NCC2CN(CCc3ccccc3)CCO2)cc1
InChIInChI=1S/C21H26N2O2.C9H6O/c1-17-7-9-19(10-8-17)21(24)22-15-20-16-23(13-14-25-20)12-11-18-5-3-2-4-6-18;1-2-9(10)8-6-4-3-5-7-8/h2-10,20H,11-16H2,1H3,(H,22,24);1,3-7H
InChIKeyPUZLXUCDTPJPHN-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one?
The IUPAC name of 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one (CID 142177119) is 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one.
What is the SMILES notation for 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one?
The canonical SMILES for 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one is C#CC(=O)c1ccccc1.Cc1ccc(C(=O)NCC2CN(CCc3ccccc3)CCO2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one?
The InChIKey is PUZLXUCDTPJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C9H6O/c1-17-7-9-19(10-8-17)21(24)22-15-20-16-23(13-14-25-20)12-11-18-5-3-2-4-6-18;1-2-9(10)8-6-4-3-5-7-8/h2-10,20H,11-16H2,1H3,(H,22,24);1,3-7H.
What are the key properties of 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one?
4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one has a molecular weight of 468.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide;1-phenylprop-2-yn-1-one is sourced from PubChem (CID 142177119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).