3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide

C12H14ClN5O — CID 63679217

IUPAC3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H14ClN5O/c1-12(2,7-13)11(19)15-9-4-3-5-10(6-9)18-8-14-16-17-18/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyQNUQDGBUDGPDBK-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.87
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 63679217) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
PubChem CID63679217
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H14ClN5O/c1-12(2,7-13)11(19)15-9-4-3-5-10(6-9)18-8-14-16-17-18/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyQNUQDGBUDGPDBK-UHFFFAOYSA-N
XLogP1.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62836405
3-chloro-2,2-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 63678479
3-chloro-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63679222
3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63681109
2-ethyl-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 47097708
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
2-(2,6-dichlorophenyl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7692890
2-propan-2-yloxy-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 47418203
N-[3-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 47367692
2-(4-acetamidophenyl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 33001295
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide (CID 63679217) is 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide is CC(C)(CCl)C(=O)Nc1cccc(-n2cnnn2)c1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide?
The InChIKey is QNUQDGBUDGPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-12(2,7-13)11(19)15-9-4-3-5-10(6-9)18-8-14-16-17-18/h3-6,8H,7H2,1-2H3,(H,15,19).
What are the key properties of 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 279.73 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 63679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).