2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium

C30H34N5O4+ — CID 87554620

IUPAC2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
SMILESCN1CCN(C[N+](C=O)(CCOc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc3ccccc3o2)CC1
InChIInChI=1S/C30H33N5O4/c1-33-14-16-34(17-15-33)21-35(22-36,29-20-24-6-2-5-9-28(24)39-29)18-19-38-25-12-10-23(11-13-25)30(37)32-27-8-4-3-7-26(27)31/h2-13,20,22H,14-19,21,31H2,1H3/p+1
InChIKeySRIHMFUMMDHTGW-UHFFFAOYSA-O
MW528.63 g/mol
LogP4.01
Rot. Bonds10

About 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium

2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium (PubChem CID 87554620) has the molecular formula C30H34N5O4+ and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium.

Molecular Properties

Compound Name2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
PubChem CID87554620
Molecular FormulaC30H34N5O4+
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Name2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
SMILESCN1CCN(C[N+](C=O)(CCOc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc3ccccc3o2)CC1
InChIInChI=1S/C30H33N5O4/c1-33-14-16-34(17-15-33)21-35(22-36,29-20-24-6-2-5-9-28(24)39-29)18-19-38-25-12-10-23(11-13-25)30(37)32-27-8-4-3-7-26(27)31/h2-13,20,22H,14-19,21,31H2,1H3/p+1
InChIKeySRIHMFUMMDHTGW-UHFFFAOYSA-O
XLogP4.01
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?
The IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium (CID 87554620) is 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium.
What is the SMILES notation for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?
The canonical SMILES for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium is CN1CCN(C[N+](C=O)(CCOc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?
The InChIKey is SRIHMFUMMDHTGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N5O4/c1-33-14-16-34(17-15-33)21-35(22-36,29-20-24-6-2-5-9-28(24)39-29)18-19-38-25-12-10-23(11-13-25)30(37)32-27-8-4-3-7-26(27)31/h2-13,20,22H,14-19,21,31H2,1H3/p+1.
What are the key properties of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?
2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium has a molecular weight of 528.63 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium is sourced from PubChem (CID 87554620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).