N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C25H34N2O3 — CID 110087861

IUPACN-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)NCCCN(C)C)CCOCC2)c1
InChIInChI=1S/C25H34N2O3/c1-27(2)15-7-14-26-24(28)25(12-16-30-17-13-25)19-20-8-6-9-21(18-20)22-10-4-5-11-23(22)29-3/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,26,28)
InChIKeyBJVNLTQFDOZLTG-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.77
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 110087861) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID110087861
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1-c1cccc(CC2(C(=O)NCCCN(C)C)CCOCC2)c1
InChIInChI=1S/C25H34N2O3/c1-27(2)15-7-14-26-24(28)25(12-16-30-17-13-25)19-20-8-6-9-21(18-20)22-10-4-5-11-23(22)29-3/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,26,28)
InChIKeyBJVNLTQFDOZLTG-UHFFFAOYSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-butan-2-yl-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082331
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propyloxane-4-carboxamide
CID 110082574
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-(1-pyrrolidin-1-ylpropan-2-yl)oxane-4-carboxamide
CID 110088909
4-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]oxane-4-carboxamide
CID 124964866
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459310
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
CID 110085030
methyl 2-[[4-[[4-(2-methoxyphenyl)phenyl]methyl]oxane-4-carbonyl]amino]acetate
CID 110082576
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide
CID 129455548

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 110087861) is N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is COc1ccccc1-c1cccc(CC2(C(=O)NCCCN(C)C)CCOCC2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is BJVNLTQFDOZLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-27(2)15-7-14-26-24(28)25(12-16-30-17-13-25)19-20-8-6-9-21(18-20)22-10-4-5-11-23(22)29-3/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,26,28).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 110087861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).