4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide

C26H30N4O4 — CID 99182686

IUPAC4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O4/c1-3-29(4-2)16-17-34-25-13-9-8-12-23(25)28-26(31)21-14-15-22(24(18-21)30(32)33)27-19-20-10-6-5-7-11-20/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,28,31)
InChIKeyQMNSURLQRFDVJA-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.18
Rot. Bonds12

About 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide

4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide (PubChem CID 99182686) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
PubChem CID99182686
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O4/c1-3-29(4-2)16-17-34-25-13-9-8-12-23(25)28-26(31)21-14-15-22(24(18-21)30(32)33)27-19-20-10-6-5-7-11-20/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,28,31)
InChIKeyQMNSURLQRFDVJA-UHFFFAOYSA-N
XLogP5.18
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.18
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-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55538481
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
CID 39155259
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 55775696
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 159232431
4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 86892037
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide (CID 99182686) is 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide is CCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide?
The InChIKey is QMNSURLQRFDVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-29(4-2)16-17-34-25-13-9-8-12-23(25)28-26(31)21-14-15-22(24(18-21)30(32)33)27-19-20-10-6-5-7-11-20/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,28,31).
What are the key properties of 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide?
4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 462.55 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 99182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).