2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide

C24H39N5O — CID 67838577

IUPAC2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide
SMILESCCCCCCCCCCCCn1nnnc1C(C(N)=O)(c1ccccc1)C(C)C
InChIInChI=1S/C24H39N5O/c1-4-5-6-7-8-9-10-11-12-16-19-29-23(26-27-28-29)24(20(2)3,22(25)30)21-17-14-13-15-18-21/h13-15,17-18,20H,4-12,16,19H2,1-3H3,(H2,25,30)
InChIKeyQRUSINPYBOBXCZ-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.02
Rot. Bonds15

About 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide

2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide (PubChem CID 67838577) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound Name2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide
PubChem CID67838577
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide
SMILESCCCCCCCCCCCCn1nnnc1C(C(N)=O)(c1ccccc1)C(C)C
InChIInChI=1S/C24H39N5O/c1-4-5-6-7-8-9-10-11-12-16-19-29-23(26-27-28-29)24(20(2)3,22(25)30)21-17-14-13-15-18-21/h13-15,17-18,20H,4-12,16,19H2,1-3H3,(H2,25,30)
InChIKeyQRUSINPYBOBXCZ-UHFFFAOYSA-N
XLogP5.02
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.02
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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Related Compounds

2-phenyl-2-propan-2-yloctanamide
CID 141169465
ethyl 2-(1-dodecyltetrazol-5-yl)-2-methylpropanoate
CID 10498217
5-methyl-1-octyltetrazole
CID 20685309
2-[5-(2-phenylpropan-2-yl)tetrazol-1-yl]ethanamine
CID 63084683
1-octyl-4-phenyltetrazol-5-one
CID 15508327
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
2-bromo-2-phenylheptanamide
CID 57012582
5-methyl-1-pentyltetrazole
CID 67274114
2-phenyl-2-propan-2-yloctadecanoic acid
CID 159693537
acetic acid;1-octylbenzotriazole
CID 175150004
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467

Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide?
The IUPAC name of 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide (CID 67838577) is 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide.
What is the SMILES notation for 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide?
The canonical SMILES for 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide is CCCCCCCCCCCCn1nnnc1C(C(N)=O)(c1ccccc1)C(C)C.
What is the InChIKey of 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide?
The InChIKey is QRUSINPYBOBXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-4-5-6-7-8-9-10-11-12-16-19-29-23(26-27-28-29)24(20(2)3,22(25)30)21-17-14-13-15-18-21/h13-15,17-18,20H,4-12,16,19H2,1-3H3,(H2,25,30).
What are the key properties of 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide?
2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide has a molecular weight of 413.61 g/mol, XLogP of 5.02, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecyltetrazol-5-yl)-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 67838577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).