4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide

C21H32ClN5O2 — CID 58502051

IUPAC4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide
SMILESCCCCCCCCCCCCN(C)C(=O)n1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C21H32ClN5O2/c1-3-4-5-6-7-8-9-10-11-14-17-25(2)20(28)27-21(29)26(23-24-27)19-16-13-12-15-18(19)22/h12-13,15-16H,3-11,14,17H2,1-2H3
InChIKeyDFKRVLVOWMQTDW-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.90
Rot. Bonds12

About 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide

4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide (PubChem CID 58502051) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide
PubChem CID58502051
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC Name4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide
SMILESCCCCCCCCCCCCN(C)C(=O)n1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C21H32ClN5O2/c1-3-4-5-6-7-8-9-10-11-14-17-25(2)20(28)27-21(29)26(23-24-27)19-16-13-12-15-18(19)22/h12-13,15-16H,3-11,14,17H2,1-2H3
InChIKeyDFKRVLVOWMQTDW-UHFFFAOYSA-N
XLogP4.90
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide (CID 58502051) is 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide is CCCCCCCCCCCCN(C)C(=O)n1nnn(-c2ccccc2Cl)c1=O.
What is the InChIKey of 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide?
The InChIKey is DFKRVLVOWMQTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O2/c1-3-4-5-6-7-8-9-10-11-14-17-25(2)20(28)27-21(29)26(23-24-27)19-16-13-12-15-18(19)22/h12-13,15-16H,3-11,14,17H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide?
4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide has a molecular weight of 421.97 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-dodecyl-N-methyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).