1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine

C20H25N3O4 — CID 141481307

IUPAC1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine
SMILESCOc1ccc(CCNC(=C[N+](=O)[O-])NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H25N3O4/c1-26-18-7-3-16(4-8-18)11-13-21-20(15-23(24)25)22-14-12-17-5-9-19(27-2)10-6-17/h3-10,15,21-22H,11-14H2,1-2H3
InChIKeySMWMYZQMFHKPFQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.74
Rot. Bonds11

About 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine

1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine (PubChem CID 141481307) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine
PubChem CID141481307
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine
SMILESCOc1ccc(CCNC(=C[N+](=O)[O-])NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H25N3O4/c1-26-18-7-3-16(4-8-18)11-13-21-20(15-23(24)25)22-14-12-17-5-9-19(27-2)10-6-17/h3-10,15,21-22H,11-14H2,1-2H3
InChIKeySMWMYZQMFHKPFQ-UHFFFAOYSA-N
XLogP2.74
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine (CID 141481307) is 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine is COc1ccc(CCNC(=C[N+](=O)[O-])NCCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is SMWMYZQMFHKPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-18-7-3-16(4-8-18)11-13-21-20(15-23(24)25)22-14-12-17-5-9-19(27-2)10-6-17/h3-10,15,21-22H,11-14H2,1-2H3.
What are the key properties of 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine?
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 371.44 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 141481307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).