N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide

C23H22INO3 — CID 56728750

IUPACN-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
SMILESCOc1ccc(CC(NC(=O)c2cccc(I)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22INO3/c1-27-20-10-6-16(7-11-20)14-22(17-8-12-21(28-2)13-9-17)25-23(26)18-4-3-5-19(24)15-18/h3-13,15,22H,14H2,1-2H3,(H,25,26)
InChIKeyBLRASNSORZKLIR-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.02
Rot. Bonds7

About N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide

N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide (PubChem CID 56728750) has the molecular formula C23H22INO3 and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
PubChem CID56728750
Molecular FormulaC23H22INO3
Molecular Weight487.34 g/mol
Exact Mass487.06
IUPAC NameN-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
SMILESCOc1ccc(CC(NC(=O)c2cccc(I)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22INO3/c1-27-20-10-6-16(7-11-20)14-22(17-8-12-21(28-2)13-9-17)25-23(26)18-4-3-5-19(24)15-18/h3-13,15,22H,14H2,1-2H3,(H,25,26)
InChIKeyBLRASNSORZKLIR-UHFFFAOYSA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
3-iodo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 2236745
3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100513830
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3-methylbenzamide
CID 43916366
3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 3923844
N-[(1R)-1,2-bis(4-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 41166837
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 46820313
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412
4-iodo-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875821

Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide?
The IUPAC name of N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide (CID 56728750) is N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide.
What is the SMILES notation for N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide?
The canonical SMILES for N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide is COc1ccc(CC(NC(=O)c2cccc(I)c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide?
The InChIKey is BLRASNSORZKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO3/c1-27-20-10-6-16(7-11-20)14-22(17-8-12-21(28-2)13-9-17)25-23(26)18-4-3-5-19(24)15-18/h3-13,15,22H,14H2,1-2H3,(H,25,26).
What are the key properties of N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide?
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide has a molecular weight of 487.34 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide is sourced from PubChem (CID 56728750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).