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

C33H40N4O3 — CID 15954617

IUPACN'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCCCOc4ccccc4/C(N)=N/C(C)C)cc3)cc2c1
InChIInChI=1S/C33H40N4O3/c1-22(2)36-32(34)25-14-17-29-26(20-25)21-31(40-29)24-12-15-27(16-13-24)38-18-8-5-9-19-39-30-11-7-6-10-28(30)33(35)37-23(3)4/h6-7,10-17,20-23H,5,8-9,18-19H2,1-4H3,(H2,34,36)(H2,35,37)
InChIKeyVCZJISWHBKYUBI-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.96
Rot. Bonds13

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

N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide (PubChem CID 15954617) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide
PubChem CID15954617
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC NameN'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCCCOc4ccccc4/C(N)=N/C(C)C)cc3)cc2c1
InChIInChI=1S/C33H40N4O3/c1-22(2)36-32(34)25-14-17-29-26(20-25)21-31(40-29)24-12-15-27(16-13-24)38-18-8-5-9-19-39-30-11-7-6-10-28(30)33(35)37-23(3)4/h6-7,10-17,20-23H,5,8-9,18-19H2,1-4H3,(H2,34,36)(H2,35,37)
InChIKeyVCZJISWHBKYUBI-UHFFFAOYSA-N
XLogP6.96
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.96
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

2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45268536
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 11752621
2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
CID 45271930
2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
CID 45271050
N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
CID 90664305
4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
CID 155558192
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
CID 11385195
2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 5274479

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide (CID 15954617) is N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCCCOc4ccccc4/C(N)=N/C(C)C)cc3)cc2c1.
What is the InChIKey of N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide?
The InChIKey is VCZJISWHBKYUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-22(2)36-32(34)25-14-17-29-26(20-25)21-31(40-29)24-12-15-27(16-13-24)38-18-8-5-9-19-39-30-11-7-6-10-28(30)33(35)37-23(3)4/h6-7,10-17,20-23H,5,8-9,18-19H2,1-4H3,(H2,34,36)(H2,35,37).
What are the key properties of N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide?
N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide has a molecular weight of 540.71 g/mol, XLogP of 6.96, 13 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-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 15954617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).