N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide

C22H29N3O4 — CID 139793470

IUPACN-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
SMILESCN(C)CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O4/c1-24(2)15-14-23-22(26)19-12-13-21(20(17-19)25(27)28)29-16-8-4-7-11-18-9-5-3-6-10-18/h3,5-6,9-10,12-13,17H,4,7-8,11,14-16H2,1-2H3,(H,23,26)
InChIKeyNUDIZCWJTRTGEV-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.68
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide

N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide (PubChem CID 139793470) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
PubChem CID139793470
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
SMILESCN(C)CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O4/c1-24(2)15-14-23-22(26)19-12-13-21(20(17-19)25(27)28)29-16-8-4-7-11-18-9-5-3-6-10-18/h3,5-6,9-10,12-13,17H,4,7-8,11,14-16H2,1-2H3,(H,23,26)
InChIKeyNUDIZCWJTRTGEV-UHFFFAOYSA-N
XLogP3.68
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
CID 139793431
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
1-N,3-N-bis[3-(dimethylamino)propyl]-5-methoxy-4-(6-phenylhexoxy)benzene-1,3-dicarboxamide
CID 19930259
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N-[3-(dimethylamino)propyl]-4-hydrazinyl-3-nitrobenzamide
CID 62249235
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
CID 23544317

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide (CID 139793470) is N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide is CN(C)CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide?
The InChIKey is NUDIZCWJTRTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-24(2)15-14-23-22(26)19-12-13-21(20(17-19)25(27)28)29-16-8-4-7-11-18-9-5-3-6-10-18/h3,5-6,9-10,12-13,17H,4,7-8,11,14-16H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide?
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide has a molecular weight of 399.49 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide is sourced from PubChem (CID 139793470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).