N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide

C29H34N2O4 — CID 42544541

IUPACN-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C29H34N2O4/c1-21-25(12-15-33-21)29(32)30(2)26(18-22-6-4-3-5-7-22)24-10-13-31(14-11-24)20-23-8-9-27-28(19-23)35-17-16-34-27/h3-9,12,15,19,24,26H,10-11,13-14,16-18,20H2,1-2H3/t26-/m0/s1
InChIKeyMHJQNGUNYJDPQO-SANMLTNESA-N
MW474.60 g/mol
LogP4.95
Rot. Bonds7

About N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide

N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 42544541) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
PubChem CID42544541
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C29H34N2O4/c1-21-25(12-15-33-21)29(32)30(2)26(18-22-6-4-3-5-7-22)24-10-13-31(14-11-24)20-23-8-9-27-28(19-23)35-17-16-34-27/h3-9,12,15,19,24,26H,10-11,13-14,16-18,20H2,1-2H3/t26-/m0/s1
InChIKeyMHJQNGUNYJDPQO-SANMLTNESA-N
XLogP4.95
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 45238794
N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995
N-[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 45217634
N-[(1S)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 26352988
N-[(1R)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 26352991
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450
N,2-dimethyl-N-[(1S)-1-[1-[(2S)-2-morpholin-4-ylpropanoyl]piperidin-4-yl]-2-phenylethyl]furan-3-carboxamide
CID 29257696
N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide
CID 26357642
N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 118754266
N,2-dimethyl-N-[1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]-2-phenylethyl]furan-3-carboxamide
CID 126464322
N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42323979

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide (CID 42544541) is N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide is Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide?
The InChIKey is MHJQNGUNYJDPQO-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N2O4/c1-21-25(12-15-33-21)29(32)30(2)26(18-22-6-4-3-5-7-22)24-10-13-31(14-11-24)20-23-8-9-27-28(19-23)35-17-16-34-27/h3-9,12,15,19,24,26H,10-11,13-14,16-18,20H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide?
N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 42544541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).