N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

C21H23N5O3 — CID 8642989

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-13(2)15-4-6-16(7-5-15)21-23-25-26(24-21)11-20(27)22-14(3)17-8-9-18-19(10-17)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyZXIXRFNUYSEZHX-CQSZACIVSA-N
MW393.45 g/mol
LogP3.07
Rot. Bonds6

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (PubChem CID 8642989) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
PubChem CID8642989
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H23N5O3/c1-13(2)15-4-6-16(7-5-15)21-23-25-26(24-21)11-20(27)22-14(3)17-8-9-18-19(10-17)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyZXIXRFNUYSEZHX-CQSZACIVSA-N
XLogP3.07
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 16517224
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128319
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490280
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1086744
N-(propan-2-ylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8025143
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
1-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 51503932
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128298
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (CID 8642989) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is CC(C)c1ccc(-c2nnn(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is ZXIXRFNUYSEZHX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(2)15-4-6-16(7-5-15)21-23-25-26(24-21)11-20(27)22-14(3)17-8-9-18-19(10-17)29-12-28-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 8642989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).