N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

C21H27N3O5 — CID 37269964

IUPACN-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCCCc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-29-20-13-17(18(24(26)27)14-19(20)28-4)21(25)22-12-6-7-15-8-10-16(11-9-15)23(2)3/h8-11,13-14H,5-7,12H2,1-4H3,(H,22,25)
InChIKeyBCUFPBHCKYUUKV-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.43
Rot. Bonds10

About N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide

N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 37269964) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID37269964
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCCCc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-29-20-13-17(18(24(26)27)14-19(20)28-4)21(25)22-12-6-7-15-8-10-16(11-9-15)23(2)3/h8-11,13-14H,5-7,12H2,1-4H3,(H,22,25)
InChIKeyBCUFPBHCKYUUKV-UHFFFAOYSA-N
XLogP3.43
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 37269964) is N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCCCc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is BCUFPBHCKYUUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-29-20-13-17(18(24(26)27)14-19(20)28-4)21(25)22-12-6-7-15-8-10-16(11-9-15)23(2)3/h8-11,13-14H,5-7,12H2,1-4H3,(H,22,25).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 401.46 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 37269964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).