(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

C26H38NO4+ — CID 7639707

IUPAC(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(c3ccccc3OC)CCO[C@H](C(C)C)C2)cc1OC
InChIInChI=1S/C26H37NO4/c1-19(2)25-17-26(13-15-31-25,21-8-6-7-9-22(21)28-3)12-14-27-18-20-10-11-23(29-4)24(16-20)30-5/h6-11,16,19,25,27H,12-15,17-18H2,1-5H3/p+1/t25-,26-/m0/s1
InChIKeyOLCUFNQLHQAXSR-UIOOFZCWSA-O
MW428.59 g/mol
LogP3.94
Rot. Bonds10

About (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7639707) has the molecular formula C26H38NO4+ and a molecular weight of 428.59 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7639707
Molecular FormulaC26H38NO4+
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@]2(c3ccccc3OC)CCO[C@H](C(C)C)C2)cc1OC
InChIInChI=1S/C26H37NO4/c1-19(2)25-17-26(13-15-31-25,21-8-6-7-9-22(21)28-3)12-14-27-18-20-10-11-23(29-4)24(16-20)30-5/h6-11,16,19,25,27H,12-15,17-18H2,1-5H3/p+1/t25-,26-/m0/s1
InChIKeyOLCUFNQLHQAXSR-UIOOFZCWSA-O
XLogP3.94
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 906865
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460579
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460581
N-[(2-fluorophenyl)methyl]-2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7460939
N-(furan-2-ylmethyl)-2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7082816
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892
N,N-diethyl-2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetamide
CID 3758231
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927445
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
N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 40911081
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 7639707) is (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is COc1ccc(C[NH2+]CC[C@]2(c3ccccc3OC)CCO[C@H](C(C)C)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is OLCUFNQLHQAXSR-UIOOFZCWSA-O. The full InChI is InChI=1S/C26H37NO4/c1-19(2)25-17-26(13-15-31-25,21-8-6-7-9-22(21)28-3)12-14-27-18-20-10-11-23(29-4)24(16-20)30-5/h6-11,16,19,25,27H,12-15,17-18H2,1-5H3/p+1/t25-,26-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 428.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7639707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).