N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide

C27H45N5O — CID 10599875

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide
SMILESCCCCCCCCCCCCc1nnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-25-29-31-32(30-25)20-26(33)28-27-23(21(2)3)17-16-18-24(27)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,28,33)
InChIKeyFUIOBMRPAHVULQ-UHFFFAOYSA-N
MW455.69 g/mol
LogP7.02
Rot. Bonds16

About N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide (PubChem CID 10599875) has the molecular formula C27H45N5O and a molecular weight of 455.69 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide
PubChem CID10599875
Molecular FormulaC27H45N5O
Molecular Weight455.69 g/mol
Exact Mass455.36
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide
SMILESCCCCCCCCCCCCc1nnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-25-29-31-32(30-25)20-26(33)28-27-23(21(2)3)17-16-18-24(27)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,28,33)
InChIKeyFUIOBMRPAHVULQ-UHFFFAOYSA-N
XLogP7.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 57.02
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-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide (CID 10599875) is N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide is CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide?
The InChIKey is FUIOBMRPAHVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-25-29-31-32(30-25)20-26(33)28-27-23(21(2)3)17-16-18-24(27)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,28,33).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide has a molecular weight of 455.69 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-(5-dodecyltetrazol-2-yl)acetamide is sourced from PubChem (CID 10599875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).