N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide

C23H28N4O6 — CID 4508002

IUPACN,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H28N4O6/c1-16-10-12-18(26(30)31)14-20(16)24-22(28)8-6-4-3-5-7-9-23(29)25-21-15-19(27(32)33)13-11-17(21)2/h10-15H,3-9H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMTPYYPAEUWWPAA-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.43
Rot. Bonds12

About N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide

N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide (PubChem CID 4508002) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide.

Molecular Properties

Compound NameN,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
PubChem CID4508002
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H28N4O6/c1-16-10-12-18(26(30)31)14-20(16)24-22(28)8-6-4-3-5-7-9-23(29)25-21-15-19(27(32)33)13-11-17(21)2/h10-15H,3-9H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMTPYYPAEUWWPAA-UHFFFAOYSA-N
XLogP5.43
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
3-(2-chlorophenyl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 17178933
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 111423401
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide?
The IUPAC name of N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide (CID 4508002) is N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide.
What is the SMILES notation for N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide?
The canonical SMILES for N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide?
The InChIKey is MTPYYPAEUWWPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-16-10-12-18(26(30)31)14-20(16)24-22(28)8-6-4-3-5-7-9-23(29)25-21-15-19(27(32)33)13-11-17(21)2/h10-15H,3-9H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide?
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide has a molecular weight of 456.50 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide is sourced from PubChem (CID 4508002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).