4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide

C24H25N3O4 — CID 86892037

IUPAC4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccccc1CCN(C)C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4/c1-26(15-14-19-10-6-7-11-23(19)31-2)24(28)20-12-13-21(22(16-20)27(29)30)25-17-18-8-4-3-5-9-18/h3-13,16,25H,14-15,17H2,1-2H3
InChIKeySHAUDYJACDPNKE-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.53
Rot. Bonds9

About 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide

4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide (PubChem CID 86892037) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide
PubChem CID86892037
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccccc1CCN(C)C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4/c1-26(15-14-19-10-6-7-11-23(19)31-2)24(28)20-12-13-21(22(16-20)27(29)30)25-17-18-8-4-3-5-9-18/h3-13,16,25H,14-15,17H2,1-2H3
InChIKeySHAUDYJACDPNKE-UHFFFAOYSA-N
XLogP4.53
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
CID 99182686
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
4-(ethylamino)-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 60793718
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 159232431
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650040
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide (CID 86892037) is 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide is COc1ccccc1CCN(C)C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is SHAUDYJACDPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-26(15-14-19-10-6-7-11-23(19)31-2)24(28)20-12-13-21(22(16-20)27(29)30)25-17-18-8-4-3-5-9-18/h3-13,16,25H,14-15,17H2,1-2H3.
What are the key properties of 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide?
4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 419.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[2-(2-methoxyphenyl)ethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 86892037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).