N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

C25H29IN6O3 — CID 118047924

IUPACN-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCCc1c(CCN(CCI)CCNC(=O)Cc2ccc(-n3cnnn3)cc2)ccc2c1COC2=O
InChIInChI=1S/C25H29IN6O3/c1-2-21-19(5-8-22-23(21)16-35-25(22)34)9-12-31(13-10-26)14-11-27-24(33)15-18-3-6-20(7-4-18)32-17-28-29-30-32/h3-8,17H,2,9-16H2,1H3,(H,27,33)
InChIKeyBZTKYSMTFVAKMC-UHFFFAOYSA-N
MW588.45 g/mol
LogP2.53
Rot. Bonds12

About N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 118047924) has the molecular formula C25H29IN6O3 and a molecular weight of 588.45 g/mol. Its IUPAC name is N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
PubChem CID118047924
Molecular FormulaC25H29IN6O3
Molecular Weight588.45 g/mol
Exact Mass588.13
IUPAC NameN-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCCc1c(CCN(CCI)CCNC(=O)Cc2ccc(-n3cnnn3)cc2)ccc2c1COC2=O
InChIInChI=1S/C25H29IN6O3/c1-2-21-19(5-8-22-23(21)16-35-25(22)34)9-12-31(13-10-26)14-11-27-24(33)15-18-3-6-20(7-4-18)32-17-28-29-30-32/h3-8,17H,2,9-16H2,1H3,(H,27,33)
InChIKeyBZTKYSMTFVAKMC-UHFFFAOYSA-N
XLogP2.53
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide (CID 118047924) is N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide is CCc1c(CCN(CCI)CCNC(=O)Cc2ccc(-n3cnnn3)cc2)ccc2c1COC2=O.
What is the InChIKey of N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is BZTKYSMTFVAKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN6O3/c1-2-21-19(5-8-22-23(21)16-35-25(22)34)9-12-31(13-10-26)14-11-27-24(33)15-18-3-6-20(7-4-18)32-17-28-29-30-32/h3-8,17H,2,9-16H2,1H3,(H,27,33).
What are the key properties of N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide?
N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 588.45 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)ethyl-(2-iodoethyl)amino]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 118047924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).