1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride

C22H32ClN5O4 — CID 110175749

IUPAC1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
SMILESCOc1ccc(CC(C)[NH2+]C(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.[Cl-]
InChIInChI=1S/C22H31N5O4.ClH/c1-14(24-15(2)11-16-7-8-17(30-5)18(12-16)31-6)9-10-27-13-23-20-19(27)21(28)26(4)22(29)25(20)3;/h7-8,12-15,24H,9-11H2,1-6H3;1H
InChIKeyYZSZEVVRLWAJEX-UHFFFAOYSA-N
MW465.98 g/mol
LogP-2.57
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride

1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride (PubChem CID 110175749) has the molecular formula C22H32ClN5O4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
PubChem CID110175749
Molecular FormulaC22H32ClN5O4
Molecular Weight465.98 g/mol
Exact Mass465.21
IUPAC Name1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
SMILESCOc1ccc(CC(C)[NH2+]C(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.[Cl-]
InChIInChI=1S/C22H31N5O4.ClH/c1-14(24-15(2)11-16-7-8-17(30-5)18(12-16)31-6)9-10-27-13-23-20-19(27)21(28)26(4)22(29)25(20)3;/h7-8,12-15,24H,9-11H2,1-6H3;1H
InChIKeyYZSZEVVRLWAJEX-UHFFFAOYSA-N
XLogP-2.57
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3040797
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 6342638
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride (CID 110175749) is 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride is COc1ccc(CC(C)[NH2+]C(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.[Cl-].
What is the InChIKey of 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride?
The InChIKey is YZSZEVVRLWAJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4.ClH/c1-14(24-15(2)11-16-7-8-17(30-5)18(12-16)31-6)9-10-27-13-23-20-19(27)21(28)26(4)22(29)25(20)3;/h7-8,12-15,24H,9-11H2,1-6H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride?
1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride has a molecular weight of 465.98 g/mol, XLogP of -2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride is sourced from PubChem (CID 110175749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).