N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide

C20H21N3O5 — CID 90551936

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-22(2)15-9-7-14(8-10-15)6-5-11-21-20(24)16-12-18(27-3)19(28-4)13-17(16)23(25)26/h7-10,12-13H,11H2,1-4H3,(H,21,24)
InChIKeyIYOSVTZHGLQIOL-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.46
Rot. Bonds6

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90551936) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90551936
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-22(2)15-9-7-14(8-10-15)6-5-11-21-20(24)16-12-18(27-3)19(28-4)13-17(16)23(25)26/h7-10,12-13H,11H2,1-4H3,(H,21,24)
InChIKeyIYOSVTZHGLQIOL-UHFFFAOYSA-N
XLogP2.46
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31871227
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576956
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide (CID 90551936) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is IYOSVTZHGLQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-22(2)15-9-7-14(8-10-15)6-5-11-21-20(24)16-12-18(27-3)19(28-4)13-17(16)23(25)26/h7-10,12-13H,11H2,1-4H3,(H,21,24).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 2.46, 6 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]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90551936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).