2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide

C24H30N6O4 — CID 655633

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC
InChIInChI=1S/C24H30N6O4/c1-17(2)12-13-25-22(31)15-29(19-8-6-5-7-9-19)23(32)16-30-27-24(26-28-30)18-10-11-20(33-3)21(14-18)34-4/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,25,31)
InChIKeyHBWYKNNQDDNRRK-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.55
Rot. Bonds11

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide (PubChem CID 655633) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide
PubChem CID655633
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC
InChIInChI=1S/C24H30N6O4/c1-17(2)12-13-25-22(31)15-29(19-8-6-5-7-9-19)23(32)16-30-27-24(26-28-30)18-10-11-20(33-3)21(14-18)34-4/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,25,31)
InChIKeyHBWYKNNQDDNRRK-UHFFFAOYSA-N
XLogP2.55
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 579006
N-Cyclopentyl-2-(cyclopentyl-{2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-amino)-propionamide
CID 649690
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
CID 650573
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 49872582
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 49872586
N-[(3-methoxyphenyl)methyl]-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 49872682
N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 49872777
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 53347943
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]acetamide
CID 53347981
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopropylpropanamide
CID 53347986
2-(5-Benzo[1,3]dioxol-5-yl-tetrazol-2-yl)-N-(3-fluoro-4-methyl-phenyl)-acetamide
CID 1080291
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 646240

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide (CID 655633) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide is COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide?
The InChIKey is HBWYKNNQDDNRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-17(2)12-13-25-22(31)15-29(19-8-6-5-7-9-19)23(32)16-30-27-24(26-28-30)18-10-11-20(33-3)21(14-18)34-4/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,25,31).
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide has a molecular weight of 466.54 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-phenylacetamide is sourced from PubChem (CID 655633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).