N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide

C18H17IN2O2 — CID 166438049

IUPACN-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide
SMILESCN(C)/C=C/C(=O)c1ccc(I)cc1NC(=O)c1ccccc1
InChIInChI=1S/C18H17IN2O2/c1-21(2)11-10-17(22)15-9-8-14(19)12-16(15)20-18(23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,23)/b11-10+
InChIKeyLEOFJSQXQDADIE-ZHACJKMWSA-N
MW420.25 g/mol
LogP3.80
Rot. Bonds5

About N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide

N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide (PubChem CID 166438049) has the molecular formula C18H17IN2O2 and a molecular weight of 420.25 g/mol. Its IUPAC name is N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide.

Molecular Properties

Compound NameN-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide
PubChem CID166438049
Molecular FormulaC18H17IN2O2
Molecular Weight420.25 g/mol
Exact Mass420.03
IUPAC NameN-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide
SMILESCN(C)/C=C/C(=O)c1ccc(I)cc1NC(=O)c1ccccc1
InChIInChI=1S/C18H17IN2O2/c1-21(2)11-10-17(22)15-9-8-14(19)12-16(15)20-18(23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,23)/b11-10+
InChIKeyLEOFJSQXQDADIE-ZHACJKMWSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 177411899
tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate
CID 162401948
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
N-(2-benzoylphenyl)-4-iodobenzamide
CID 76851682
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-(5-methyl-2-prop-1-en-2-ylphenyl)benzamide
CID 154709927
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
N-(3-benzamidophenazin-2-yl)benzamide
CID 3547793
N-[6-[(E)-2-(dimethylamino)ethenyl]-5-[(1R)-1-hydroxyethyl]-2-oxopyran-3-yl]benzamide
CID 679969
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
2-iodo-N-(5-iodo-2-methylphenyl)-3-methylbenzamide
CID 114257116

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide?
The IUPAC name of N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide (CID 166438049) is N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide.
What is the SMILES notation for N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide?
The canonical SMILES for N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide is CN(C)/C=C/C(=O)c1ccc(I)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide?
The InChIKey is LEOFJSQXQDADIE-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17IN2O2/c1-21(2)11-10-17(22)15-9-8-14(19)12-16(15)20-18(23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,23)/b11-10+.
What are the key properties of N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide?
N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide has a molecular weight of 420.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide is sourced from PubChem (CID 166438049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).