4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide

C22H30N6O4 — CID 153322009

IUPAC4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H30N6O4/c23-21(24)16-5-8-18(9-6-16)31-13-3-1-11-27-12-2-4-14-32-20-10-7-17(22(25)26)15-19(20)28(29)30/h5-10,15,27H,1-4,11-14H2,(H3,23,24)(H3,25,26)
InChIKeyCONSFTHBFSPKHY-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.77
Rot. Bonds15

About 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide

4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide (PubChem CID 153322009) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
PubChem CID153322009
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H30N6O4/c23-21(24)16-5-8-18(9-6-16)31-13-3-1-11-27-12-2-4-14-32-20-10-7-17(22(25)26)15-19(20)28(29)30/h5-10,15,27H,1-4,11-14H2,(H3,23,24)(H3,25,26)
InChIKeyCONSFTHBFSPKHY-UHFFFAOYSA-N
XLogP2.77
TPSA173.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate
CID 58769336
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
6-(4-methoxy-2-nitrophenoxy)pyridine-3-carboximidamide
CID 61031687
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
CID 107500011
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
4-[3-[2-(hexylamino)ethylamino]propoxy]-3-methylbenzenecarboximidamide
CID 142802540
4-butoxybenzenecarboximidamide
CID 3015454

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide (CID 153322009) is 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCNCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide?
The InChIKey is CONSFTHBFSPKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c23-21(24)16-5-8-18(9-6-16)31-13-3-1-11-27-12-2-4-14-32-20-10-7-17(22(25)26)15-19(20)28(29)30/h5-10,15,27H,1-4,11-14H2,(H3,23,24)(H3,25,26).
What are the key properties of 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide?
4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide has a molecular weight of 442.52 g/mol, XLogP of 2.77, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 153322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).