N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide

C24H29IN2O4 — CID 135067978

IUPACN-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccccc1)C(C(=O)NC(C)(C)C)c1cc(OC)c(OC)cc1I
InChIInChI=1S/C24H29IN2O4/c1-7-13-27(23(29)16-11-9-8-10-12-16)21(22(28)26-24(2,3)4)17-14-19(30-5)20(31-6)15-18(17)25/h7-12,14-15,21H,1,13H2,2-6H3,(H,26,28)
InChIKeyYYUIKISKVUKQMY-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.59
Rot. Bonds8

About N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide

N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 135067978) has the molecular formula C24H29IN2O4 and a molecular weight of 536.41 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide
PubChem CID135067978
Molecular FormulaC24H29IN2O4
Molecular Weight536.41 g/mol
Exact Mass536.12
IUPAC NameN-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccccc1)C(C(=O)NC(C)(C)C)c1cc(OC)c(OC)cc1I
InChIInChI=1S/C24H29IN2O4/c1-7-13-27(23(29)16-11-9-8-10-12-16)21(22(28)26-24(2,3)4)17-14-19(30-5)20(31-6)15-18(17)25/h7-12,14-15,21H,1,13H2,2-6H3,(H,26,28)
InChIKeyYYUIKISKVUKQMY-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-prop-2-enylfuran-2-carboxamide
CID 3432317
N'-[2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
CID 648349
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056139
N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
CID 3190327
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213646
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016404
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016464
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
N-tert-butyl-2-chloro-2-(2-methoxyphenyl)acetamide
CID 62224063
N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
CID 3179033
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
CID 3216333
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033564

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide (CID 135067978) is N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(C(=O)c1ccccc1)C(C(=O)NC(C)(C)C)c1cc(OC)c(OC)cc1I.
What is the InChIKey of N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide?
The InChIKey is YYUIKISKVUKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O4/c1-7-13-27(23(29)16-11-9-8-10-12-16)21(22(28)26-24(2,3)4)17-14-19(30-5)20(31-6)15-18(17)25/h7-12,14-15,21H,1,13H2,2-6H3,(H,26,28).
What are the key properties of N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide?
N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 536.41 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 135067978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).