N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide

C28H33NO4 — CID 40815429

IUPACN-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
SMILESCOc1ccccc1[C@@]1(CCN(Cc2ccccc2)C(=O)c2ccco2)CCOC(C)(C)C1
InChIInChI=1S/C28H33NO4/c1-27(2)21-28(16-19-33-27,23-12-7-8-13-24(23)31-3)15-17-29(20-22-10-5-4-6-11-22)26(30)25-14-9-18-32-25/h4-14,18H,15-17,19-21H2,1-3H3/t28-/m0/s1
InChIKeyFNODXOBVXMXNON-NDEPHWFRSA-N
MW447.58 g/mol
LogP5.85
Rot. Bonds8

About N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide

N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide (PubChem CID 40815429) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
PubChem CID40815429
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC NameN-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
SMILESCOc1ccccc1[C@@]1(CCN(Cc2ccccc2)C(=O)c2ccco2)CCOC(C)(C)C1
InChIInChI=1S/C28H33NO4/c1-27(2)21-28(16-19-33-27,23-12-7-8-13-24(23)31-3)15-17-29(20-22-10-5-4-6-11-22)26(30)25-14-9-18-32-25/h4-14,18H,15-17,19-21H2,1-3H3/t28-/m0/s1
InChIKeyFNODXOBVXMXNON-NDEPHWFRSA-N
XLogP5.85
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 1119817
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]furan-2-carboxamide
CID 25426945
2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide
CID 919628
1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
CID 90485878
N-benzyl-N-[2-[4-[4-(dimethylamino)phenyl]-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 23796110
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892
N-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-1-phenylmethanimine
CID 15998000
N,N-dibenzylfuran-2-carboxamide
CID 762503
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide
CID 41273641
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 45143532
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 45143533

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide (CID 40815429) is N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide is COc1ccccc1[C@@]1(CCN(Cc2ccccc2)C(=O)c2ccco2)CCOC(C)(C)C1.
What is the InChIKey of N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide?
The InChIKey is FNODXOBVXMXNON-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33NO4/c1-27(2)21-28(16-19-33-27,23-12-7-8-13-24(23)31-3)15-17-29(20-22-10-5-4-6-11-22)26(30)25-14-9-18-32-25/h4-14,18H,15-17,19-21H2,1-3H3/t28-/m0/s1.
What are the key properties of N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide?
N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 40815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).