N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide

C29H41N5O — CID 10005170

IUPACN-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide
SMILESCCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIInChI=1S/C29H41N5O/c1-4-5-6-7-8-9-10-11-12-16-22-34-32-28(31-33-34)27(25-20-14-13-15-21-25)30-29(35)26-23(2)18-17-19-24(26)3/h13-15,17-21,27H,4-12,16,22H2,1-3H3,(H,30,35)
InChIKeyIBUUHJHUWCNKGA-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.73
Rot. Bonds15

About N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide

N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide (PubChem CID 10005170) has the molecular formula C29H41N5O and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide
PubChem CID10005170
Molecular FormulaC29H41N5O
Molecular Weight475.68 g/mol
Exact Mass475.33
IUPAC NameN-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide
SMILESCCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIInChI=1S/C29H41N5O/c1-4-5-6-7-8-9-10-11-12-16-22-34-32-28(31-33-34)27(25-20-14-13-15-21-25)30-29(35)26-23(2)18-17-19-24(26)3/h13-15,17-21,27H,4-12,16,22H2,1-3H3,(H,30,35)
InChIKeyIBUUHJHUWCNKGA-UHFFFAOYSA-N
XLogP6.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide (CID 10005170) is N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide is CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1.
What is the InChIKey of N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide?
The InChIKey is IBUUHJHUWCNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O/c1-4-5-6-7-8-9-10-11-12-16-22-34-32-28(31-33-34)27(25-20-14-13-15-21-25)30-29(35)26-23(2)18-17-19-24(26)3/h13-15,17-21,27H,4-12,16,22H2,1-3H3,(H,30,35).
What are the key properties of N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide?
N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide has a molecular weight of 475.68 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-dodecyltetrazol-5-yl)-phenylmethyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 10005170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).