N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride

C24H36Cl2N4O2 — CID 90664305

IUPACN'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/C(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C24H34N4O2.2ClH/c1-17(2)27-23(25)19-9-7-11-21(15-19)29-13-5-6-14-30-22-12-8-10-20(16-22)24(26)28-18(3)4;;/h7-12,15-18H,5-6,13-14H2,1-4H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyCTKYPOSOGVRCMJ-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.00
Rot. Bonds11

About N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride

N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 90664305) has the molecular formula C24H36Cl2N4O2 and a molecular weight of 483.48 g/mol. Its IUPAC name is N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
PubChem CID90664305
Molecular FormulaC24H36Cl2N4O2
Molecular Weight483.48 g/mol
Exact Mass482.22
IUPAC NameN'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/C(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C24H34N4O2.2ClH/c1-17(2)27-23(25)19-9-7-11-21(15-19)29-13-5-6-14-30-22-12-8-10-20(16-22)24(26)28-18(3)4;;/h7-12,15-18H,5-6,13-14H2,1-4H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyCTKYPOSOGVRCMJ-UHFFFAOYSA-N
XLogP5.00
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
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

3-decoxy-N'-hydroxybenzenecarboximidamide
CID 76997791
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45268536
4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
CID 155558192
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 11752621
N'-hydroxy-3-(2-methylpropoxy)benzenecarboximidamide
CID 24698660
3-bromo-N'-propan-2-ylbenzenecarboximidamide
CID 62049372
N'-hydroxy-3-(2-hydroxypropoxy)benzenecarboximidamide
CID 141009945
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
3-(3,3-dimethylbutoxy)-N'-hydroxybenzenecarboximidamide
CID 109374361
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
3-(6-bromohexoxy)benzamide
CID 59402930
3-(10-bromodecoxy)benzamide
CID 59402968

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride (CID 90664305) is N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/C(C)C)c2)c1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is CTKYPOSOGVRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.2ClH/c1-17(2)27-23(25)19-9-7-11-21(15-19)29-13-5-6-14-30-22-12-8-10-20(16-22)24(26)28-18(3)4;;/h7-12,15-18H,5-6,13-14H2,1-4H3,(H2,25,27)(H2,26,28);2*1H.
What are the key properties of N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 483.48 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).