N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C20H25N3O5 — CID 26953131

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5/c1-5-28-19-10-16(17(23(25)26)11-18(19)27-4)20(24)21-12-14-6-8-15(9-7-14)13-22(2)3/h6-11H,5,12-13H2,1-4H3,(H,21,24)
InChIKeyRBTDKIZDUPWWAA-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.99
Rot. Bonds9

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 26953131) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID26953131
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5/c1-5-28-19-10-16(17(23(25)26)11-18(19)27-4)20(24)21-12-14-6-8-15(9-7-14)13-22(2)3/h6-11H,5,12-13H2,1-4H3,(H,21,24)
InChIKeyRBTDKIZDUPWWAA-UHFFFAOYSA-N
XLogP2.99
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
CID 55746037
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55706298
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55621197
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 26953131) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCc2ccc(CN(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is RBTDKIZDUPWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-5-28-19-10-16(17(23(25)26)11-18(19)27-4)20(24)21-12-14-6-8-15(9-7-14)13-22(2)3/h6-11H,5,12-13H2,1-4H3,(H,21,24).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 387.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 26953131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).