N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

C27H41ClN4O2 — CID 44531496

IUPACN'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCC)cc2)cc1.Cl
InChIInChI=1S/C27H40N4O2.ClH/c1-3-5-18-30-26(28)22-10-14-24(15-11-22)32-20-8-7-9-21-33-25-16-12-23(13-17-25)27(29)31-19-6-4-2;/h10-17H,3-9,18-21H2,1-2H3,(H2,28,30)(H2,29,31);1H
InChIKeyOEHNZVRZPSLAQV-UHFFFAOYSA-N
MW489.10 g/mol
LogP5.75
Rot. Bonds16

About N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (PubChem CID 44531496) has the molecular formula C27H41ClN4O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
PubChem CID44531496
Molecular FormulaC27H41ClN4O2
Molecular Weight489.10 g/mol
Exact Mass488.29
IUPAC NameN'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCC)cc2)cc1.Cl
InChIInChI=1S/C27H40N4O2.ClH/c1-3-5-18-30-26(28)22-10-14-24(15-11-22)32-20-8-7-9-21-33-25-16-12-23(13-17-25)27(29)31-19-6-4-2;/h10-17H,3-9,18-21H2,1-2H3,(H2,28,30)(H2,29,31);1H
InChIKeyOEHNZVRZPSLAQV-UHFFFAOYSA-N
XLogP5.75
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (CID 44531496) is N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is CCCC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCCC)cc2)cc1.Cl.
What is the InChIKey of N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is OEHNZVRZPSLAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2.ClH/c1-3-5-18-30-26(28)22-10-14-24(15-11-22)32-20-8-7-9-21-33-25-16-12-23(13-17-25)27(29)31-19-6-4-2;/h10-17H,3-9,18-21H2,1-2H3,(H2,28,30)(H2,29,31);1H.
What are the key properties of N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 489.10 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-[5-[4-(N'-butylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44531496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).