N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide

C31H36N4O3 — CID 11752621

IUPACN'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(OCCCOc2cccc(-c3cc4cc(/C(N)=N/C(C)C)ccc4o3)c2)cc1
InChIInChI=1S/C31H36N4O3/c1-20(2)34-30(32)22-9-12-26(13-10-22)36-15-6-16-37-27-8-5-7-23(18-27)29-19-25-17-24(11-14-28(25)38-29)31(33)35-21(3)4/h5,7-14,17-21H,6,15-16H2,1-4H3,(H2,32,34)(H2,33,35)
InChIKeyCELOMUKKBVZYAP-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.18
Rot. Bonds11

About N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide

N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide (PubChem CID 11752621) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
PubChem CID11752621
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(OCCCOc2cccc(-c3cc4cc(/C(N)=N/C(C)C)ccc4o3)c2)cc1
InChIInChI=1S/C31H36N4O3/c1-20(2)34-30(32)22-9-12-26(13-10-22)36-15-6-16-37-27-8-5-7-23(18-27)29-19-25-17-24(11-14-28(25)38-29)31(33)35-21(3)4/h5,7-14,17-21H,6,15-16H2,1-4H3,(H2,32,34)(H2,33,35)
InChIKeyCELOMUKKBVZYAP-UHFFFAOYSA-N
XLogP6.18
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.18
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-Di(5-amidino-2-benzofuranyl)ethane
CID 47978
2-(4-Amidinophenyl)-1-benzofuran-5-carboxamidine
CID 147287
2-[(5-Carbamimidoyl-1-benzofuran-2-yl)methyl]-1-benzofuran-5-carboximidamide
CID 439108
2-[4-(5-Carbamimidoylbenzofuran-2-yl)butyl]benzofuran-5-carboxamidine
CID 9969646
2,2'-(1,6-Hexanediyl)bis[5-benzofurancarboximidamide]
CID 10272465
2-[5-(5-Carbamimidoylbenzofuran-2-yl)pentyl]benzofuran-5-carboxamidine
CID 11153457
N-isopropyl-2-[4-(N-isopropylcarbamimidoyl)phenyl]benzofuran-6-carboxamidine
CID 11257000
N-isopropyl-2-[3-(N-isopropylcarbamimidoyl)phenyl]benzofuran-5-carboxamidine
CID 11268462
2-(3-Carbamimidoylphenyl)benzofuran-5-carboxamidine
CID 11737520
N-isopropyl-2-[4-(N-isopropylcarbamimidoyl)phenyl]benzofuran-5-carboxamidine
CID 11739966
2-(3-Carbamimidoylphenyl)benzofuran-6-carboxamidine
CID 25139354
N'-propan-2-yl-2-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide
CID 25139764

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide (CID 11752621) is N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc(OCCCOc2cccc(-c3cc4cc(/C(N)=N/C(C)C)ccc4o3)c2)cc1.
What is the InChIKey of N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide?
The InChIKey is CELOMUKKBVZYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-20(2)34-30(32)22-9-12-26(13-10-22)36-15-6-16-37-27-8-5-7-23(18-27)29-19-25-17-24(11-14-28(25)38-29)31(33)35-21(3)4/h5,7-14,17-21H,6,15-16H2,1-4H3,(H2,32,34)(H2,33,35).
What are the key properties of N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide?
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide has a molecular weight of 512.65 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 11752621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).