N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane

C21H26N6O2 — CID 144800518

IUPACN-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane
SMILESCC.CN(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C19H20N6O2.C2H6/c1-24(14-6-2-3-7-14)17-11-10-13(12-18(17)25(26)27)15-8-4-5-9-16(15)19-20-22-23-21-19;1-2/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,20,21,22,23);1-2H3
InChIKeyXCLWVKLLUMKOMC-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.85
Rot. Bonds5

About N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane

N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane (PubChem CID 144800518) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane.

Molecular Properties

Compound NameN-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane
PubChem CID144800518
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane
SMILESCC.CN(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C19H20N6O2.C2H6/c1-24(14-6-2-3-7-14)17-11-10-13(12-18(17)25(26)27)15-8-4-5-9-16(15)19-20-22-23-21-19;1-2/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,20,21,22,23);1-2H3
InChIKeyXCLWVKLLUMKOMC-UHFFFAOYSA-N
XLogP4.85
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane?
The IUPAC name of N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane (CID 144800518) is N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane.
What is the SMILES notation for N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane?
The canonical SMILES for N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane is CC.CN(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane?
The InChIKey is XCLWVKLLUMKOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C2H6/c1-24(14-6-2-3-7-14)17-11-10-13(12-18(17)25(26)27)15-8-4-5-9-16(15)19-20-22-23-21-19;1-2/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,20,21,22,23);1-2H3.
What are the key properties of N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane?
N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane has a molecular weight of 394.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-methyl-2-nitro-4-[2-(2H-tetrazol-5-yl)phenyl]aniline;ethane is sourced from PubChem (CID 144800518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).