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

C22H25Cl2N5O4 — CID 25142890

IUPAC(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride
SMILESCN(C)C(=O)[C@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1.Cl.Cl
InChIInChI=1S/C22H23N5O4.2ClH/c1-26(2)22(28)19(23)14-15-5-9-17(10-6-15)31-18-11-7-16(8-12-18)25-21-20(27(29)30)4-3-13-24-21;;/h3-13,19H,14,23H2,1-2H3,(H,24,25);2*1H/t19-;;/m1../s1
InChIKeyPYYKOWQQGDSOID-JQDLGSOUSA-N
MW494.38 g/mol
LogP4.33
Rot. Bonds8

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

(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride (PubChem CID 25142890) has the molecular formula C22H25Cl2N5O4 and a molecular weight of 494.38 g/mol. Its IUPAC name is (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride
PubChem CID25142890
Molecular FormulaC22H25Cl2N5O4
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Name(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride
SMILESCN(C)C(=O)[C@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1.Cl.Cl
InChIInChI=1S/C22H23N5O4.2ClH/c1-26(2)22(28)19(23)14-15-5-9-17(10-6-15)31-18-11-7-16(8-12-18)25-21-20(27(29)30)4-3-13-24-21;;/h3-13,19H,14,23H2,1-2H3,(H,24,25);2*1H/t19-;;/m1../s1
InChIKeyPYYKOWQQGDSOID-JQDLGSOUSA-N
XLogP4.33
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
CID 69163328
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
CID 68906740
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
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
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
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride (CID 25142890) is (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride is CN(C)C(=O)[C@H](N)Cc1ccc(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)cc1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride?
The InChIKey is PYYKOWQQGDSOID-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H23N5O4.2ClH/c1-26(2)22(28)19(23)14-15-5-9-17(10-6-15)31-18-11-7-16(8-12-18)25-21-20(27(29)30)4-3-13-24-21;;/h3-13,19H,14,23H2,1-2H3,(H,24,25);2*1H/t19-;;/m1../s1.
What are the key properties of (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride?
(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride has a molecular weight of 494.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 25142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).