N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide

C18H20N2O3 — CID 142891853

IUPACN,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-3-19(4-2)18(21)16-10-8-14(9-11-16)12-15-6-5-7-17(13-15)20(22)23/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZTZYCOCUAVXSGZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.67
Rot. Bonds6

About N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide

N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide (PubChem CID 142891853) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
PubChem CID142891853
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-3-19(4-2)18(21)16-10-8-14(9-11-16)12-15-6-5-7-17(13-15)20(22)23/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZTZYCOCUAVXSGZ-UHFFFAOYSA-N
XLogP3.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026
N-ethyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 38603487
N,N-diethyl-3-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 43010536
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
CID 174378766
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide (CID 142891853) is N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide is CCN(CC)C(=O)c1ccc(Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is ZTZYCOCUAVXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-19(4-2)18(21)16-10-8-14(9-11-16)12-15-6-5-7-17(13-15)20(22)23/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide?
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 142891853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).