(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine

C20H27N5O2 — CID 52539539

IUPAC(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESCN1CCC(N(C)C[C@H](Nc2ncccc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2/c1-23-13-10-17(11-14-23)24(2)15-18(16-7-4-3-5-8-16)22-20-19(25(26)27)9-6-12-21-20/h3-9,12,17-18H,10-11,13-15H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyZJQXIHGARKTEOR-SFHVURJKSA-N
MW369.47 g/mol
LogP3.17
Rot. Bonds7

About (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine

(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine (PubChem CID 52539539) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
PubChem CID52539539
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESCN1CCC(N(C)C[C@H](Nc2ncccc2[N+](=O)[O-])c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2/c1-23-13-10-17(11-14-23)24(2)15-18(16-7-4-3-5-8-16)22-20-19(25(26)27)9-6-12-21-20/h3-9,12,17-18H,10-11,13-15H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyZJQXIHGARKTEOR-SFHVURJKSA-N
XLogP3.17
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.17
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'}

Analyze (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine with MolForge

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Related Compounds

N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 52910601
N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
CID 30113844
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
3-nitro-N-[(1R)-1-(oxan-4-yl)propyl]pyridin-2-amine
CID 95785017
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 52502378
(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
CID 129434121
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907

Frequently Asked Questions

What is the IUPAC name of (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine (CID 52539539) is (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine is CN1CCC(N(C)C[C@H](Nc2ncccc2[N+](=O)[O-])c2ccccc2)CC1.
What is the InChIKey of (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
The InChIKey is ZJQXIHGARKTEOR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-23-13-10-17(11-14-23)24(2)15-18(16-7-4-3-5-8-16)22-20-19(25(26)27)9-6-12-21-20/h3-9,12,17-18H,10-11,13-15H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine?
(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine has a molecular weight of 369.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 52539539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).