1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine

C21H28N4O3 — CID 70572695

IUPAC1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCc2ccccc2)c1
InChIInChI=1S/C21H28N4O3/c1-24(2)16-19-10-6-11-20(14-19)28-13-7-12-22-21(17-25(26)27)23-15-18-8-4-3-5-9-18/h3-6,8-11,14,17,22-23H,7,12-13,15-16H2,1-2H3
InChIKeyWYGNHMZINUWLQE-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.97
Rot. Bonds12

About 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine

1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine (PubChem CID 70572695) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
PubChem CID70572695
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCc2ccccc2)c1
InChIInChI=1S/C21H28N4O3/c1-24(2)16-19-10-6-11-20(14-19)28-13-7-12-22-21(17-25(26)27)23-15-18-8-4-3-5-9-18/h3-6,8-11,14,17,22-23H,7,12-13,15-16H2,1-2H3
InChIKeyWYGNHMZINUWLQE-UHFFFAOYSA-N
XLogP2.97
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.97
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

(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70575271
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
CID 88749784
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
CID 67946676
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
CID 70357009

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine (CID 70572695) is 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine is CN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])NCc2ccccc2)c1.
What is the InChIKey of 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
The InChIKey is WYGNHMZINUWLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(2)16-19-10-6-11-20(14-19)28-13-7-12-22-21(17-25(26)27)23-15-18-8-4-3-5-9-18/h3-6,8-11,14,17,22-23H,7,12-13,15-16H2,1-2H3.
What are the key properties of 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine?
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine has a molecular weight of 384.48 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70572695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).