N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

C21H28N4O4 — CID 46540939

IUPACN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1NC)c1cccc(OC)c1
InChIInChI=1S/C21H28N4O4/c1-5-24(6-2)20(15-8-7-9-17(12-15)29-4)14-23-21(26)18-13-16(25(27)28)10-11-19(18)22-3/h7-13,20,22H,5-6,14H2,1-4H3,(H,23,26)
InChIKeyCUOBXCXMBPAHSA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.46
Rot. Bonds10

About N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 46540939) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID46540939
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1NC)c1cccc(OC)c1
InChIInChI=1S/C21H28N4O4/c1-5-24(6-2)20(15-8-7-9-17(12-15)29-4)14-23-21(26)18-13-16(25(27)28)10-11-19(18)22-3/h7-13,20,22H,5-6,14H2,1-4H3,(H,23,26)
InChIKeyCUOBXCXMBPAHSA-UHFFFAOYSA-N
XLogP3.46
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55457788
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 134032750
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24646449
3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 119837714
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 51283235
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (CID 46540939) is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is CCN(CC)C(CNC(=O)c1cc([N+](=O)[O-])ccc1NC)c1cccc(OC)c1.
What is the InChIKey of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is CUOBXCXMBPAHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-24(6-2)20(15-8-7-9-17(12-15)29-4)14-23-21(26)18-13-16(25(27)28)10-11-19(18)22-3/h7-13,20,22H,5-6,14H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 46540939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).