2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate

C24H28N4O6 — CID 6733224

IUPAC2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate
SMILESCOc1cc(C(=O)NNC(=O)OCCN2CCN(Cc3cc4ccccc4o3)CC2)ccc1O
InChIInChI=1S/C24H28N4O6/c1-32-22-15-18(6-7-20(22)29)23(30)25-26-24(31)33-13-12-27-8-10-28(11-9-27)16-19-14-17-4-2-3-5-21(17)34-19/h2-7,14-15,29H,8-13,16H2,1H3,(H,25,30)(H,26,31)
InChIKeyGQTXTLVVSKWYMO-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.34
Rot. Bonds7

About 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate

2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate (PubChem CID 6733224) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate
PubChem CID6733224
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate
SMILESCOc1cc(C(=O)NNC(=O)OCCN2CCN(Cc3cc4ccccc4o3)CC2)ccc1O
InChIInChI=1S/C24H28N4O6/c1-32-22-15-18(6-7-20(22)29)23(30)25-26-24(31)33-13-12-27-8-10-28(11-9-27)16-19-14-17-4-2-3-5-21(17)34-19/h2-7,14-15,29H,8-13,16H2,1H3,(H,25,30)(H,26,31)
InChIKeyGQTXTLVVSKWYMO-UHFFFAOYSA-N
XLogP2.34
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate?
The IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate (CID 6733224) is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate.
What is the SMILES notation for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate?
The canonical SMILES for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate is COc1cc(C(=O)NNC(=O)OCCN2CCN(Cc3cc4ccccc4o3)CC2)ccc1O.
What is the InChIKey of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate?
The InChIKey is GQTXTLVVSKWYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-32-22-15-18(6-7-20(22)29)23(30)25-26-24(31)33-13-12-27-8-10-28(11-9-27)16-19-14-17-4-2-3-5-21(17)34-19/h2-7,14-15,29H,8-13,16H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate?
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate has a molecular weight of 468.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate is sourced from PubChem (CID 6733224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).