methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate

C21H23IN2O5 — CID 22917003

IUPACmethyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
SMILESCCOC(=O)CC(NC(=O)c1cc(I)ccc1NC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H23IN2O5/c1-4-29-19(25)12-18(13-6-5-7-14(10-13)21(27)28-3)24-20(26)16-11-15(22)8-9-17(16)23-2/h5-11,18,23H,4,12H2,1-3H3,(H,24,26)
InChIKeyOEAPJGPWXXPPDH-UHFFFAOYSA-N
MW510.33 g/mol
LogP3.54
Rot. Bonds8

About methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate

methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate (PubChem CID 22917003) has the molecular formula C21H23IN2O5 and a molecular weight of 510.33 g/mol. Its IUPAC name is methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
PubChem CID22917003
Molecular FormulaC21H23IN2O5
Molecular Weight510.33 g/mol
Exact Mass510.07
IUPAC Namemethyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
SMILESCCOC(=O)CC(NC(=O)c1cc(I)ccc1NC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H23IN2O5/c1-4-29-19(25)12-18(13-6-5-7-14(10-13)21(27)28-3)24-20(26)16-11-15(22)8-9-17(16)23-2/h5-11,18,23H,4,12H2,1-3H3,(H,24,26)
InChIKeyOEAPJGPWXXPPDH-UHFFFAOYSA-N
XLogP3.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate
CID 22905305
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
methyl 3-(1-phenylpropylcarbamoyl)benzoate
CID 43911594
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480
ethyl 3-(3-ethoxyphenyl)-3-(methylamino)propanoate
CID 65236327

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate?
The IUPAC name of methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate (CID 22917003) is methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate is CCOC(=O)CC(NC(=O)c1cc(I)ccc1NC)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate?
The InChIKey is OEAPJGPWXXPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O5/c1-4-29-19(25)12-18(13-6-5-7-14(10-13)21(27)28-3)24-20(26)16-11-15(22)8-9-17(16)23-2/h5-11,18,23H,4,12H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate?
methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate has a molecular weight of 510.33 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 22917003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).