N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide

C22H30N4O3 — CID 54121033

IUPACN'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
SMILESCN(C)Cc1cccc(OCCC/N=C(\C[N+](=O)[O-])NCCc2ccccc2)c1
InChIInChI=1S/C22H30N4O3/c1-25(2)17-20-10-6-11-21(16-20)29-15-7-13-23-22(18-26(27)28)24-14-12-19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15,17-18H2,1-2H3,(H,23,24)
InChIKeyNNSFDZZXPXRONT-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.02
Rot. Bonds12

About N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide

N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide (PubChem CID 54121033) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide.

Molecular Properties

Compound NameN'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
PubChem CID54121033
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
SMILESCN(C)Cc1cccc(OCCC/N=C(\C[N+](=O)[O-])NCCc2ccccc2)c1
InChIInChI=1S/C22H30N4O3/c1-25(2)17-20-10-6-11-21(16-20)29-15-7-13-23-22(18-26(27)28)24-14-12-19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15,17-18H2,1-2H3,(H,23,24)
InChIKeyNNSFDZZXPXRONT-UHFFFAOYSA-N
XLogP3.02
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
CID 57136214
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'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54342618
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
CID 88749784
N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide
CID 54376475
N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54380538

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide?
The IUPAC name of N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide (CID 54121033) is N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide.
What is the SMILES notation for N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide?
The canonical SMILES for N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide is CN(C)Cc1cccc(OCCC/N=C(\C[N+](=O)[O-])NCCc2ccccc2)c1.
What is the InChIKey of N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide?
The InChIKey is NNSFDZZXPXRONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25(2)17-20-10-6-11-21(16-20)29-15-7-13-23-22(18-26(27)28)24-14-12-19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15,17-18H2,1-2H3,(H,23,24).
What are the key properties of N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide?
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide has a molecular weight of 398.51 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide is sourced from PubChem (CID 54121033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).