3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide

C16H17N3O4 — CID 143923107

IUPAC3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
SMILESNc1cc(C(=O)NCCOCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c17-14-8-13(9-15(10-14)19(21)22)16(20)18-6-7-23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11,17H2,(H,18,20)
InChIKeySQAZPFCXECFUNE-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.12
Rot. Bonds7

About 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide

3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide (PubChem CID 143923107) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
PubChem CID143923107
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
SMILESNc1cc(C(=O)NCCOCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c17-14-8-13(9-15(10-14)19(21)22)16(20)18-6-7-23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11,17H2,(H,18,20)
InChIKeySQAZPFCXECFUNE-UHFFFAOYSA-N
XLogP2.12
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
CID 119182962
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide?
The IUPAC name of 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide (CID 143923107) is 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide.
What is the SMILES notation for 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide?
The canonical SMILES for 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide is Nc1cc(C(=O)NCCOCc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide?
The InChIKey is SQAZPFCXECFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c17-14-8-13(9-15(10-14)19(21)22)16(20)18-6-7-23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11,17H2,(H,18,20).
What are the key properties of 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide?
3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide has a molecular weight of 315.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide is sourced from PubChem (CID 143923107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).