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

C24H27N3O4 — CID 4724403

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-30-23-10-6-9-20(24(23)31-18-19-7-4-3-5-8-19)17-25-15-16-26-21-11-13-22(14-12-21)27(28)29/h3-14,25-26H,2,15-18H2,1H3
InChIKeyKQFHPMMGZXSTGD-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.77
Rot. Bonds12

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

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4724403) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4724403
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-30-23-10-6-9-20(24(23)31-18-19-7-4-3-5-8-19)17-25-15-16-26-21-11-13-22(14-12-21)27(28)29/h3-14,25-26H,2,15-18H2,1H3
InChIKeyKQFHPMMGZXSTGD-UHFFFAOYSA-N
XLogP4.77
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.77
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-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722311
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314
2-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 4724426
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717839
1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4724403) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is CCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is KQFHPMMGZXSTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-30-23-10-6-9-20(24(23)31-18-19-7-4-3-5-8-19)17-25-15-16-26-21-11-13-22(14-12-21)27(28)29/h3-14,25-26H,2,15-18H2,1H3.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 421.50 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4724403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).