N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide

C29H31NO4 — CID 1076277

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NCC1(c2ccc3c(c2)OCCO3)CCOCC1
InChIInChI=1S/C29H31NO4/c31-28(20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)30-21-29(13-15-32-16-14-29)24-11-12-26-27(19-24)34-18-17-33-26/h1-12,19,25H,13-18,20-21H2,(H,30,31)
InChIKeyXNCKUHBMMHDFFK-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.84
Rot. Bonds7

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide (PubChem CID 1076277) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
PubChem CID1076277
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NCC1(c2ccc3c(c2)OCCO3)CCOCC1
InChIInChI=1S/C29H31NO4/c31-28(20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)30-21-29(13-15-32-16-14-29)24-11-12-26-27(19-24)34-18-17-33-26/h1-12,19,25H,13-18,20-21H2,(H,30,31)
InChIKeyXNCKUHBMMHDFFK-UHFFFAOYSA-N
XLogP4.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide with MolForge

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
(3R)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 30038082
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
CID 110621403
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 166200591
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 55862736
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine
CID 4978939

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide (CID 1076277) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)NCC1(c2ccc3c(c2)OCCO3)CCOCC1.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide?
The InChIKey is XNCKUHBMMHDFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c31-28(20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)30-21-29(13-15-32-16-14-29)24-11-12-26-27(19-24)34-18-17-33-26/h1-12,19,25H,13-18,20-21H2,(H,30,31).
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide has a molecular weight of 457.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 1076277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).