N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide

C24H23N3O4 — CID 2750273

IUPACN-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(CCNC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C24H23N3O4/c28-23(20-7-3-1-4-8-20)25-15-13-18-11-12-19(22(17-18)27(30)31)14-16-26-24(29)21-9-5-2-6-10-21/h1-12,17H,13-16H2,(H,25,28)(H,26,29)
InChIKeyRVPKVTANJZEJIB-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.54
Rot. Bonds9

About N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide

N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide (PubChem CID 2750273) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
PubChem CID2750273
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC NameN-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(CCNC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C24H23N3O4/c28-23(20-7-3-1-4-8-20)25-15-13-18-11-12-19(22(17-18)27(30)31)14-16-26-24(29)21-9-5-2-6-10-21/h1-12,17H,13-16H2,(H,25,28)(H,26,29)
InChIKeyRVPKVTANJZEJIB-UHFFFAOYSA-N
XLogP3.54
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
CID 67494921
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27756991

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide?
The IUPAC name of N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide (CID 2750273) is N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide?
The canonical SMILES for N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide is O=C(NCCc1ccc(CCNC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide?
The InChIKey is RVPKVTANJZEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-23(20-7-3-1-4-8-20)25-15-13-18-11-12-19(22(17-18)27(30)31)14-16-26-24(29)21-9-5-2-6-10-21/h1-12,17H,13-16H2,(H,25,28)(H,26,29).
What are the key properties of N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide?
N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide is sourced from PubChem (CID 2750273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).