N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide

C27H37NO4 — CID 1119831

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
SMILESCOc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1OC
InChIInChI=1S/C27H37NO4/c1-20(29)28(19-21-11-12-25(30-4)26(17-21)31-5)15-13-24(22-9-7-6-8-10-22)23-14-16-32-27(2,3)18-23/h6-12,17,23-24H,13-16,18-19H2,1-5H3/t23-,24+/m0/s1
InChIKeyRMBQATLXSBUNCR-BJKOFHAPSA-N
MW439.60 g/mol
LogP5.43
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide (PubChem CID 1119831) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
PubChem CID1119831
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
SMILESCOc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1OC
InChIInChI=1S/C27H37NO4/c1-20(29)28(19-21-11-12-25(30-4)26(17-21)31-5)15-13-24(22-9-7-6-8-10-22)23-14-16-32-27(2,3)18-23/h6-12,17,23-24H,13-16,18-19H2,1-5H3/t23-,24+/m0/s1
InChIKeyRMBQATLXSBUNCR-BJKOFHAPSA-N
XLogP5.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]furan-2-carboxamide
CID 41273641
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 1147460
N-benzyl-N-[(3S)-3-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
CID 98367717
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7076934
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N-[(1R)-1-phenylethyl]propanamide
CID 98231278
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]acetamide
CID 1306729
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide (CID 1119831) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide is COc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide?
The InChIKey is RMBQATLXSBUNCR-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H37NO4/c1-20(29)28(19-21-11-12-25(30-4)26(17-21)31-5)15-13-24(22-9-7-6-8-10-22)23-14-16-32-27(2,3)18-23/h6-12,17,23-24H,13-16,18-19H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide has a molecular weight of 439.60 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide is sourced from PubChem (CID 1119831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).