N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C23H23Cl2N3O4 — CID 4717711

IUPACN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-22-12-17(11-20(25)23(22)32-15-16-5-3-2-4-6-16)14-26-9-10-27-21-8-7-18(28(29)30)13-19(21)24/h2-8,11-13,26-27H,9-10,14-15H2,1H3
InChIKeyVMRQNYXKPMPVQP-UHFFFAOYSA-N
MW476.36 g/mol
LogP5.69
Rot. Bonds11

About N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717711) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717711
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-22-12-17(11-20(25)23(22)32-15-16-5-3-2-4-6-16)14-26-9-10-27-21-8-7-18(28(29)30)13-19(21)24/h2-8,11-13,26-27H,9-10,14-15H2,1H3
InChIKeyVMRQNYXKPMPVQP-UHFFFAOYSA-N
XLogP5.69
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292437
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
CID 17292442
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717706
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333022
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292470
N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 4717711) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is VMRQNYXKPMPVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-31-22-12-17(11-20(25)23(22)32-15-16-5-3-2-4-6-16)14-26-9-10-27-21-8-7-18(28(29)30)13-19(21)24/h2-8,11-13,26-27H,9-10,14-15H2,1H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 476.36 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).