2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide

C17H21N5O3 — CID 7298641

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
SMILESC#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H21N5O3/c1-6-17(3,7-2)18-15(23)11-22-20-16(19-21-22)12-8-9-13(24-4)14(10-12)25-5/h1,8-10H,7,11H2,2-5H3,(H,18,23)/t17-/m1/s1
InChIKeyKWJKJCMSWXDPBI-QGZVFWFLSA-N
MW343.39 g/mol
LogP1.28
Rot. Bonds7

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide (PubChem CID 7298641) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
PubChem CID7298641
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
SMILESC#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H21N5O3/c1-6-17(3,7-2)18-15(23)11-22-20-16(19-21-22)12-8-9-13(24-4)14(10-12)25-5/h1,8-10H,7,11H2,2-5H3,(H,18,23)/t17-/m1/s1
InChIKeyKWJKJCMSWXDPBI-QGZVFWFLSA-N
XLogP1.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
CID 5295120
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678146
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
N-(3-chlorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164675
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 3993067
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9487996
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-methylbutan-2-yl)acetamide
CID 17405916

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide (CID 7298641) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide is C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide?
The InChIKey is KWJKJCMSWXDPBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-6-17(3,7-2)18-15(23)11-22-20-16(19-21-22)12-8-9-13(24-4)14(10-12)25-5/h1,8-10H,7,11H2,2-5H3,(H,18,23)/t17-/m1/s1.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide has a molecular weight of 343.39 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide is sourced from PubChem (CID 7298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).