N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide

C19H21ClN6O — CID 3521510

IUPACN-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide
SMILESCCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1ccccc1Cl
InChIInChI=1S/C19H21ClN6O/c1-5-19(4,26(24-27)16-12-7-6-11-15(16)20)18-21-22-23-25(18)17-13(2)9-8-10-14(17)3/h6-12H,5H2,1-4H3
InChIKeyAVEBTIMALLPEHM-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.75
Rot. Bonds6

About N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide

N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide (PubChem CID 3521510) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide
PubChem CID3521510
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC NameN-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide
SMILESCCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1ccccc1Cl
InChIInChI=1S/C19H21ClN6O/c1-5-19(4,26(24-27)16-12-7-6-11-15(16)20)18-21-22-23-25(18)17-13(2)9-8-10-14(17)3/h6-12H,5H2,1-4H3
InChIKeyAVEBTIMALLPEHM-UHFFFAOYSA-N
XLogP4.75
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-Chlorophenyl)-1H-tetraazol-5-yl]-N,N-dimethylcyclohexanamine
CID 581177
N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl}aniline
CID 2829506
N-(4-chlorobenzylidene)-N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]-1-methylethyl}amine
CID 4251773
N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]butan-2-yl}-N-nitroso-3-(trifluoromethyl)aniline
CID 3751710
N-(2,4-dichlorobenzylidene)-N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]-1-methylethyl}amine
CID 4668963
1-(5-chloro-2-methylphenyl)-5-[1-(1-pyrrolidinyl)cyclohexyl]-1H-tetraazole
CID 40470360
N-{2-[1-(4-chlorophenyl)-1H-tetrazol-5-yl]propan-2-yl}-2,4-dimethylaniline
CID 45600037
N-[1-[1-(2,6-dimethyl-phenyl)-1H-tetrazol-5-yl]-cyclohexyl]-N-methyl-hydroxylamine
CID 599773
N-{2-[1-(2-ethyl-6-methylphenyl)-1H-tetrazol-5-yl]propan-2-yl}aniline
CID 4359314
Ultkqznlbbqhro-mvtuoisnsa-
CID 21580116
N-{2-[1-(4-chlorophenyl)-1H-tetrazol-5-yl]propan-2-yl}-4-(propan-2-yl)aniline
CID 45600038
N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]-N-methylmethanamine
CID 4536525

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide?
The IUPAC name of N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide (CID 3521510) is N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide.
What is the SMILES notation for N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide?
The canonical SMILES for N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide is CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide?
The InChIKey is AVEBTIMALLPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-5-19(4,26(24-27)16-12-7-6-11-15(16)20)18-21-22-23-25(18)17-13(2)9-8-10-14(17)3/h6-12H,5H2,1-4H3.
What are the key properties of N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide?
N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide has a molecular weight of 384.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]nitrous amide is sourced from PubChem (CID 3521510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).