N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C23H25ClN4O4 — CID 17055851

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C23H25ClN4O4/c1-2-31-22-13-17(3-9-21(22)32-16-18-4-10-23(24)27-15-18)14-25-11-12-26-19-5-7-20(8-6-19)28(29)30/h3-10,13,15,25-26H,2,11-12,14,16H2,1H3
InChIKeyQRSLGBWNEDSORD-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.82
Rot. Bonds12

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17055851) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID17055851
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C23H25ClN4O4/c1-2-31-22-13-17(3-9-21(22)32-16-18-4-10-23(24)27-15-18)14-25-11-12-26-19-5-7-20(8-6-19)28(29)30/h3-10,13,15,25-26H,2,11-12,14,16H2,1H3
InChIKeyQRSLGBWNEDSORD-UHFFFAOYSA-N
XLogP4.82
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292400
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;dihydrochloride
CID 17055858
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 17055851) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is QRSLGBWNEDSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-2-31-22-13-17(3-9-21(22)32-16-18-4-10-23(24)27-15-18)14-25-11-12-26-19-5-7-20(8-6-19)28(29)30/h3-10,13,15,25-26H,2,11-12,14,16H2,1H3.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 456.93 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17055851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).