4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane

C23H36N4O2 — CID 143106605

IUPAC4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane
SMILESCC.[H]/N=C(\N)c1ccc(COCCCCCOC2=CCCC(/C(N)=N/[H])C=C2)cc1
InChIInChI=1S/C21H30N4O2.C2H6/c22-20(23)17-5-4-6-19(12-11-17)27-14-3-1-2-13-26-15-16-7-9-18(10-8-16)21(24)25;1-2/h6-12,17H,1-5,13-15H2,(H3,22,23)(H3,24,25);1-2H3
InChIKeyDKJMTGPZZDNIKL-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.49
Rot. Bonds11

About 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane

4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane (PubChem CID 143106605) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane.

Molecular Properties

Compound Name4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane
PubChem CID143106605
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane
SMILESCC.[H]/N=C(\N)c1ccc(COCCCCCOC2=CCCC(/C(N)=N/[H])C=C2)cc1
InChIInChI=1S/C21H30N4O2.C2H6/c22-20(23)17-5-4-6-19(12-11-17)27-14-3-1-2-13-26-15-16-7-9-18(10-8-16)21(24)25;1-2/h6-12,17H,1-5,13-15H2,(H3,22,23)(H3,24,25);1-2H3
InChIKeyDKJMTGPZZDNIKL-UHFFFAOYSA-N
XLogP4.49
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-(Phenylmethoxymethyl)benzenecarboximidamide
CID 24689909
4-(Ethoxymethyl)-3-fluorobenzenecarboximidamide
CID 24689913
3-Fluoro-4-(2-propan-2-yloxyethoxymethyl)benzenecarboximidamide
CID 24695744
3-Fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide
CID 24695831
3-Fluoro-4-(3-methylbutoxymethyl)benzenecarboximidamide
CID 24697715
3-Fluoro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 24698651
4-(2-Ethoxyethoxymethyl)-3-fluorobenzenecarboximidamide
CID 24704335
3-Fluoro-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 24704740
4-(2-Butoxyethoxymethyl)-3-fluorobenzenecarboximidamide
CID 29002961
3-Fluoro-4-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
CID 29002993
3-Fluoro-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 29003035
3-Fluoro-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 29003047

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane?
The IUPAC name of 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane (CID 143106605) is 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane.
What is the SMILES notation for 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane?
The canonical SMILES for 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane is CC.[H]/N=C(\N)c1ccc(COCCCCCOC2=CCCC(/C(N)=N/[H])C=C2)cc1.
What is the InChIKey of 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane?
The InChIKey is DKJMTGPZZDNIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.C2H6/c22-20(23)17-5-4-6-19(12-11-17)27-14-3-1-2-13-26-15-16-7-9-18(10-8-16)21(24)25;1-2/h6-12,17H,1-5,13-15H2,(H3,22,23)(H3,24,25);1-2H3.
What are the key properties of 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane?
4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane has a molecular weight of 400.57 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-carbamimidoylphenyl)methoxy]pentoxy]cyclohepta-2,4-diene-1-carboximidamide;ethane is sourced from PubChem (CID 143106605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).