N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide

C19H28N6O2 — CID 24795722

IUPACN,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide
SMILESCN(C)C(=O)n1nnnc1CNC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C19H28N6O2/c1-24(2)19(27)25-17(21-22-23-25)15-20-18(26)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13H,3-5,7,10-11,14-15H2,1-2H3,(H,20,26)
InChIKeyHIADSYTVDMQHFM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.40
Rot. Bonds10

About N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide

N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide (PubChem CID 24795722) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide
PubChem CID24795722
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide
SMILESCN(C)C(=O)n1nnnc1CNC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C19H28N6O2/c1-24(2)19(27)25-17(21-22-23-25)15-20-18(26)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13H,3-5,7,10-11,14-15H2,1-2H3,(H,20,26)
InChIKeyHIADSYTVDMQHFM-UHFFFAOYSA-N
XLogP2.40
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide (CID 24795722) is N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide is CN(C)C(=O)n1nnnc1CNC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide?
The InChIKey is HIADSYTVDMQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-24(2)19(27)25-17(21-22-23-25)15-20-18(26)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h6,8-9,12-13H,3-5,7,10-11,14-15H2,1-2H3,(H,20,26).
What are the key properties of N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide?
N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[(8-phenyloctanoylamino)methyl]tetrazole-1-carboxamide is sourced from PubChem (CID 24795722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).