(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

C27H45NO4 — CID 91532213

IUPAC(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
SMILESCOCCOCc1cc(C[C@@H](CC=CC[C@H](C(=O)N(C)C)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C27H45NO4/c1-20(2)23(11-9-10-12-25(21(3)4)27(29)28(5)6)17-22-13-14-26(31-8)24(18-22)19-32-16-15-30-7/h9-10,13-14,18,20-21,23,25H,11-12,15-17,19H2,1-8H3/t23-,25+/m1/s1
InChIKeyZAAZZJOGIVDYAP-NOZRDPDXSA-N
MW447.66 g/mol
LogP5.37
Rot. Bonds15

About (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide

(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (PubChem CID 91532213) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.

Molecular Properties

Compound Name(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
PubChem CID91532213
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
SMILESCOCCOCc1cc(C[C@@H](CC=CC[C@H](C(=O)N(C)C)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C27H45NO4/c1-20(2)23(11-9-10-12-25(21(3)4)27(29)28(5)6)17-22-13-14-26(31-8)24(18-22)19-32-16-15-30-7/h9-10,13-14,18,20-21,23,25H,11-12,15-17,19H2,1-8H3/t23-,25+/m1/s1
InChIKeyZAAZZJOGIVDYAP-NOZRDPDXSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
CID 59099854
(E)-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 145476828
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 67407667
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N,N-dimethyl-2,7-di(propan-2-yl)nona-4,8-dienamide
CID 90734071
(E,2S)-7-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)benzoyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 59326294
(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 71068884
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
[3-(2-ethoxyethoxymethyl)-4-methoxyphenyl]methanol
CID 62019338

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?
The IUPAC name of (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide (CID 91532213) is (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide.
What is the SMILES notation for (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?
The canonical SMILES for (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is COCCOCc1cc(C[C@@H](CC=CC[C@H](C(=O)N(C)C)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?
The InChIKey is ZAAZZJOGIVDYAP-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H45NO4/c1-20(2)23(11-9-10-12-25(21(3)4)27(29)28(5)6)17-22-13-14-26(31-8)24(18-22)19-32-16-15-30-7/h9-10,13-14,18,20-21,23,25H,11-12,15-17,19H2,1-8H3/t23-,25+/m1/s1.
What are the key properties of (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide?
(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide has a molecular weight of 447.66 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide is sourced from PubChem (CID 91532213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).