N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide

C20H20ClIN2O2 — CID 2177928

IUPACN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20ClIN2O2/c1-2-3-12-23-20(26)18(13-14-4-8-16(21)9-5-14)24-19(25)15-6-10-17(22)11-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)/b18-13-
InChIKeyCDEGGYDUOSCHBY-AQTBWJFISA-N
MW482.75 g/mol
LogP4.63
Rot. Bonds7

About N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide

N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide (PubChem CID 2177928) has the molecular formula C20H20ClIN2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
PubChem CID2177928
Molecular FormulaC20H20ClIN2O2
Molecular Weight482.75 g/mol
Exact Mass482.03
IUPAC NameN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20ClIN2O2/c1-2-3-12-23-20(26)18(13-14-4-8-16(21)9-5-14)24-19(25)15-6-10-17(22)11-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)/b18-13-
InChIKeyCDEGGYDUOSCHBY-AQTBWJFISA-N
XLogP4.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.75
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide?
The IUPAC name of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide (CID 2177928) is N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide is CCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide?
The InChIKey is CDEGGYDUOSCHBY-AQTBWJFISA-N. The full InChI is InChI=1S/C20H20ClIN2O2/c1-2-3-12-23-20(26)18(13-14-4-8-16(21)9-5-14)24-19(25)15-6-10-17(22)11-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)/b18-13-.
What are the key properties of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide?
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide has a molecular weight of 482.75 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide is sourced from PubChem (CID 2177928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).