methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate

C25H41N3O5 — CID 67804708

IUPACmethyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCNc1ccc(C(=O)NCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C25H41N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22-16-15-21(20-23(22)28(31)32)25(30)27-19-17-24(29)33-2/h15-16,20,26H,3-14,17-19H2,1-2H3,(H,27,30)
InChIKeyWNNLXGMMLJKJMI-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.00
Rot. Bonds19

About methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate

methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate (PubChem CID 67804708) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
PubChem CID67804708
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Namemethyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCNc1ccc(C(=O)NCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C25H41N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22-16-15-21(20-23(22)28(31)32)25(30)27-19-17-24(29)33-2/h15-16,20,26H,3-14,17-19H2,1-2H3,(H,27,30)
InChIKeyWNNLXGMMLJKJMI-UHFFFAOYSA-N
XLogP6.00
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.00
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

N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate (CID 67804708) is methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate is CCCCCCCCCCCCCCNc1ccc(C(=O)NCCC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate?
The InChIKey is WNNLXGMMLJKJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-22-16-15-21(20-23(22)28(31)32)25(30)27-19-17-24(29)33-2/h15-16,20,26H,3-14,17-19H2,1-2H3,(H,27,30).
What are the key properties of methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate?
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate has a molecular weight of 463.62 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 67804708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).