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

C23H25N3O4 — CID 4717777

IUPACN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-29-22-9-5-8-19(23(22)30-17-18-6-3-2-4-7-18)16-24-14-15-25-20-10-12-21(13-11-20)26(27)28/h2-13,24-25H,14-17H2,1H3
InChIKeyLXZZGBHOABIGCM-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.38
Rot. Bonds11

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

N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717777) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717777
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-29-22-9-5-8-19(23(22)30-17-18-6-3-2-4-7-18)16-24-14-15-25-20-10-12-21(13-11-20)26(27)28/h2-13,24-25H,14-17H2,1H3
InChIKeyLXZZGBHOABIGCM-UHFFFAOYSA-N
XLogP4.38
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.38
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-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
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-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717839
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2959356
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292381

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717777) is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is LXZZGBHOABIGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-22-9-5-8-19(23(22)30-17-18-6-3-2-4-7-18)16-24-14-15-25-20-10-12-21(13-11-20)26(27)28/h2-13,24-25H,14-17H2,1H3.
What are the key properties of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 407.47 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).