N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide

C21H26N6O3 — CID 1373930

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C21H26N6O3/c1-26(2)17-8-6-16(7-9-17)21-23-25-27(24-21)14-20(28)22-12-11-15-5-10-18(29-3)19(13-15)30-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,28)
InChIKeyPNCOVYNSDMBSNO-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.78
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide (PubChem CID 1373930) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide
PubChem CID1373930
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C21H26N6O3/c1-26(2)17-8-6-16(7-9-17)21-23-25-27(24-21)14-20(28)22-12-11-15-5-10-18(29-3)19(13-15)30-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,28)
InChIKeyPNCOVYNSDMBSNO-UHFFFAOYSA-N
XLogP1.78
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide (CID 1373930) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide is COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is PNCOVYNSDMBSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-26(2)17-8-6-16(7-9-17)21-23-25-27(24-21)14-20(28)22-12-11-15-5-10-18(29-3)19(13-15)30-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 410.48 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 1373930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).