(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium

C23H27N2O3S+ — CID 8845954

IUPAC(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)N[C@H](c2ccccc2)c2cccs2)c(OC)c1
InChIInChI=1S/C23H26N2O3S/c1-25(15-18-11-12-19(27-2)14-20(18)28-3)16-22(26)24-23(21-10-7-13-29-21)17-8-5-4-6-9-17/h4-14,23H,15-16H2,1-3H3,(H,24,26)/p+1/t23-/m1/s1
InChIKeyKJAOSQIIAGOMQR-HSZRJFAPSA-O
MW411.55 g/mol
LogP2.69
Rot. Bonds9

About (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium

(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium (PubChem CID 8845954) has the molecular formula C23H27N2O3S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
PubChem CID8845954
Molecular FormulaC23H27N2O3S+
Molecular Weight411.55 g/mol
Exact Mass411.17
IUPAC Name(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](C)CC(=O)N[C@H](c2ccccc2)c2cccs2)c(OC)c1
InChIInChI=1S/C23H26N2O3S/c1-25(15-18-11-12-19(27-2)14-20(18)28-3)16-22(26)24-23(21-10-7-13-29-21)17-8-5-4-6-9-17/h4-14,23H,15-16H2,1-3H3,(H,24,26)/p+1/t23-/m1/s1
InChIKeyKJAOSQIIAGOMQR-HSZRJFAPSA-O
XLogP2.69
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium with MolForge

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Related Compounds

(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8805898
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8789153
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805882
2-(2-methoxy-5-methylphenyl)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24682654
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8695217
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790275
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
2-(2,4-dimethoxyphenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 9464338
(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(3-phenylpropylamino)ethyl]azanium
CID 9101509
(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9101248
(5-chlorothiophen-2-yl)methyl-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8556067

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?
The IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium (CID 8845954) is (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium is COc1ccc(C[NH+](C)CC(=O)N[C@H](c2ccccc2)c2cccs2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?
The InChIKey is KJAOSQIIAGOMQR-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H26N2O3S/c1-25(15-18-11-12-19(27-2)14-20(18)28-3)16-22(26)24-23(21-10-7-13-29-21)17-8-5-4-6-9-17/h4-14,23H,15-16H2,1-3H3,(H,24,26)/p+1/t23-/m1/s1.
What are the key properties of (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?
(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium has a molecular weight of 411.55 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium is sourced from PubChem (CID 8845954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).