1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine

C25H33N3O3 — CID 3626719

IUPAC1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H33N3O3/c1-2-3-4-5-6-9-18-31-23-13-11-22(12-14-23)26-20-21-10-15-24(25(19-21)28(29)30)27-16-7-8-17-27/h10-15,19-20H,2-9,16-18H2,1H3/b26-20+
InChIKeyKIKRTEQLPSWZNG-LHLOQNFPSA-N
MW423.56 g/mol
LogP6.68
Rot. Bonds12

About 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine

1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine (PubChem CID 3626719) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine.

Molecular Properties

Compound Name1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
PubChem CID3626719
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H33N3O3/c1-2-3-4-5-6-9-18-31-23-13-11-22(12-14-23)26-20-21-10-15-24(25(19-21)28(29)30)27-16-7-8-17-27/h10-15,19-20H,2-9,16-18H2,1H3/b26-20+
InChIKeyKIKRTEQLPSWZNG-LHLOQNFPSA-N
XLogP6.68
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine
CID 98067329
1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
CID 100962289
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-dibenzofuran-3-yl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 4529468
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine?
The IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine (CID 3626719) is 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine.
What is the SMILES notation for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine?
The canonical SMILES for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine is CCCCCCCCOc1ccc(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine?
The InChIKey is KIKRTEQLPSWZNG-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-2-3-4-5-6-9-18-31-23-13-11-22(12-14-23)26-20-21-10-15-24(25(19-21)28(29)30)27-16-7-8-17-27/h10-15,19-20H,2-9,16-18H2,1H3/b26-20+.
What are the key properties of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine?
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine has a molecular weight of 423.56 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine is sourced from PubChem (CID 3626719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).