N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

C19H20N6O4 — CID 47069830

IUPACN-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H20N6O4/c1-12(2)17(24-22-18(21-23-24)13-7-5-4-6-8-13)19(26)20-15-11-14(25(27)28)9-10-16(15)29-3/h4-12,17H,1-3H3,(H,20,26)
InChIKeyJYDKEMLBGVOCKX-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.09
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide (PubChem CID 47069830) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
PubChem CID47069830
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H20N6O4/c1-12(2)17(24-22-18(21-23-24)13-7-5-4-6-8-13)19(26)20-15-11-14(25(27)28)9-10-16(15)29-3/h4-12,17H,1-3H3,(H,20,26)
InChIKeyJYDKEMLBGVOCKX-UHFFFAOYSA-N
XLogP3.09
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-(2-methoxy-5-nitrophenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490095
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 55996281
(2R)-2-(2-cyanophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2565716
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide (CID 47069830) is N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The InChIKey is JYDKEMLBGVOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-12(2)17(24-22-18(21-23-24)13-7-5-4-6-8-13)19(26)20-15-11-14(25(27)28)9-10-16(15)29-3/h4-12,17H,1-3H3,(H,20,26).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide has a molecular weight of 396.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide is sourced from PubChem (CID 47069830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).