1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

C28H30N2O4 — CID 59121971

IUPAC1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCOc1c(CN2CCOCC2)cc(Cc2ccccc2)cc1C(=O)CC(=O)c1cc(C)ccn1
InChIInChI=1S/C28H30N2O4/c1-20-8-9-29-25(14-20)27(32)18-26(31)24-17-22(15-21-6-4-3-5-7-21)16-23(28(24)33-2)19-30-10-12-34-13-11-30/h3-9,14,16-17H,10-13,15,18-19H2,1-2H3
InChIKeyZHSUIFBMXMKIEB-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.28
Rot. Bonds9

About 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (PubChem CID 59121971) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
PubChem CID59121971
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCOc1c(CN2CCOCC2)cc(Cc2ccccc2)cc1C(=O)CC(=O)c1cc(C)ccn1
InChIInChI=1S/C28H30N2O4/c1-20-8-9-29-25(14-20)27(32)18-26(31)24-17-22(15-21-6-4-3-5-7-21)16-23(28(24)33-2)19-30-10-12-34-13-11-30/h3-9,14,16-17H,10-13,15,18-19H2,1-2H3
InChIKeyZHSUIFBMXMKIEB-UHFFFAOYSA-N
XLogP4.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
CID 18736267
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
2-(4-methylphenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 27887322
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375372
2-[(3-methylphenyl)methylsulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31443488
CID 131887032
CID 131887032
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-2-phenylacetamide
CID 171985779
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylmethoxyacetamide
CID 134015077
N-methyl-2-(morpholin-4-ylmethyl)benzamide
CID 83387497
4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
CID 63884770
1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea
CID 1124392

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (CID 59121971) is 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is COc1c(CN2CCOCC2)cc(Cc2ccccc2)cc1C(=O)CC(=O)c1cc(C)ccn1.
What is the InChIKey of 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The InChIKey is ZHSUIFBMXMKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20-8-9-29-25(14-20)27(32)18-26(31)24-17-22(15-21-6-4-3-5-7-21)16-23(28(24)33-2)19-30-10-12-34-13-11-30/h3-9,14,16-17H,10-13,15,18-19H2,1-2H3.
What are the key properties of 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione has a molecular weight of 458.56 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 59121971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).