3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide

C21H21Cl3N4O2 — CID 147692954

IUPAC3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)/C(C)=C/C(C)=N/[C@@H](C)c1ncccc1Cl
InChIInChI=1S/C21H21Cl3N4O2/c1-11(8-12(2)27-13(3)18-16(23)6-5-7-26-18)20(29)28-19-15(21(30)25-4)9-14(22)10-17(19)24/h5-10,13H,1-4H3,(H,25,30)(H,28,29)/b11-8+,27-12+/t13-/m0/s1
InChIKeyGRIBZURFTLJCCS-RUEXIDNFSA-N
MW467.78 g/mol
LogP5.51
Rot. Bonds6

About 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide

3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide (PubChem CID 147692954) has the molecular formula C21H21Cl3N4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide
PubChem CID147692954
Molecular FormulaC21H21Cl3N4O2
Molecular Weight467.78 g/mol
Exact Mass466.07
IUPAC Name3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)/C(C)=C/C(C)=N/[C@@H](C)c1ncccc1Cl
InChIInChI=1S/C21H21Cl3N4O2/c1-11(8-12(2)27-13(3)18-16(23)6-5-7-26-18)20(29)28-19-15(21(30)25-4)9-14(22)10-17(19)24/h5-10,13H,1-4H3,(H,25,30)(H,28,29)/b11-8+,27-12+/t13-/m0/s1
InChIKeyGRIBZURFTLJCCS-RUEXIDNFSA-N
XLogP5.51
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
CID 173469407
2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
CID 89330497
CID 88848968
CID 88848968
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CID 58202211
2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide
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N-[1-(3-chloro-2-pyridinyl)ethyl]acetamide
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3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-methylpyrazole-5-carboxamide;3,5-dichloro-N-methyl-2-(methylamino)benzamide
CID 175051486
4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
CID 170206423
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
N-[4-chloro-2-ethyl-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 143049906
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530115

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide (CID 147692954) is 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide is CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)/C(C)=C/C(C)=N/[C@@H](C)c1ncccc1Cl.
What is the InChIKey of 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is GRIBZURFTLJCCS-RUEXIDNFSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2/c1-11(8-12(2)27-13(3)18-16(23)6-5-7-26-18)20(29)28-19-15(21(30)25-4)9-14(22)10-17(19)24/h5-10,13H,1-4H3,(H,25,30)(H,28,29)/b11-8+,27-12+/t13-/m0/s1.
What are the key properties of 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide?
3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 467.78 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[(E)-4-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]imino-2-methylpent-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 147692954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).