(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C23H32N3O4+ — CID 9058354

IUPAC(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C[NH+](C)[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-16-7-10-19(11-8-16)24-22(27)15-26(4)23(28)17(2)25(3)14-18-9-12-20(29-5)21(13-18)30-6/h7-13,17H,14-15H2,1-6H3,(H,24,27)/p+1/t17-/m1/s1
InChIKeyFBUPEANLCDFNED-QGZVFWFLSA-O
MW414.53 g/mol
LogP1.51
Rot. Bonds9

About (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9058354) has the molecular formula C23H32N3O4+ and a molecular weight of 414.53 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9058354
Molecular FormulaC23H32N3O4+
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C[NH+](C)[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-16-7-10-19(11-8-16)24-22(27)15-26(4)23(28)17(2)25(3)14-18-9-12-20(29-5)21(13-18)30-6/h7-13,17H,14-15H2,1-6H3,(H,24,27)/p+1/t17-/m1/s1
InChIKeyFBUPEANLCDFNED-QGZVFWFLSA-O
XLogP1.51
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9137082
N-[(3,4-dimethoxyphenyl)methyl]-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 8729621
methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434176
(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9057779
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 27793346
N-(3,4-dimethoxyphenyl)-2-[methyl-[1-(4-methylphenyl)ethyl]amino]acetamide
CID 78901140
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
N-(3,4-dimethoxyphenyl)-2-(N,2,4-trimethylanilino)acetamide
CID 78903073
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 8786139
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9058354) is (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is COc1ccc(C[NH+](C)[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is FBUPEANLCDFNED-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H31N3O4/c1-16-7-10-19(11-8-16)24-22(27)15-26(4)23(28)17(2)25(3)14-18-9-12-20(29-5)21(13-18)30-6/h7-13,17H,14-15H2,1-6H3,(H,24,27)/p+1/t17-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 414.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9058354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).