N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide

C22H22N4O4 — CID 69163328

IUPACN,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
SMILESCN(C)C(=O)CCc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N4O4/c1-25(2)21(27)14-7-16-5-10-18(11-6-16)30-19-12-8-17(9-13-19)24-22-20(26(28)29)4-3-15-23-22/h3-6,8-13,15H,7,14H2,1-2H3,(H,23,24)
InChIKeyIURVXBRYTCRARC-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.55
Rot. Bonds8

About N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide

N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide (PubChem CID 69163328) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
PubChem CID69163328
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
SMILESCN(C)C(=O)CCc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H22N4O4/c1-25(2)21(27)14-7-16-5-10-18(11-6-16)30-19-12-8-17(9-13-19)24-22-20(26(28)29)4-3-15-23-22/h3-6,8-13,15H,7,14H2,1-2H3,(H,23,24)
InChIKeyIURVXBRYTCRARC-UHFFFAOYSA-N
XLogP4.55
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.55
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

(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride
CID 25142890
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
CID 28854164
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 67021570
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
CID 46760334
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide?
The IUPAC name of N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide (CID 69163328) is N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide is CN(C)C(=O)CCc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide?
The InChIKey is IURVXBRYTCRARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25(2)21(27)14-7-16-5-10-18(11-6-16)30-19-12-8-17(9-13-19)24-22-20(26(28)29)4-3-15-23-22/h3-6,8-13,15H,7,14H2,1-2H3,(H,23,24).
What are the key properties of N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide?
N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide has a molecular weight of 406.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide is sourced from PubChem (CID 69163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).