2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide

C22H30ClN5O3 — CID 143609186

IUPAC2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide
SMILESC=C(C(=O)NC1CCNCC1)/C(=C\NC)NC(=O)c1ccc(N2CCOCC2)cc1Cl
InChIInChI=1S/C22H30ClN5O3/c1-15(21(29)26-16-5-7-25-8-6-16)20(14-24-2)27-22(30)18-4-3-17(13-19(18)23)28-9-11-31-12-10-28/h3-4,13-14,16,24-25H,1,5-12H2,2H3,(H,26,29)(H,27,30)/b20-14+
InChIKeyWHJGDVLSWZOOQG-XSFVSMFZSA-N
MW447.97 g/mol
LogP1.39
Rot. Bonds7

About 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide

2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 143609186) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID143609186
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Name2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide
SMILESC=C(C(=O)NC1CCNCC1)/C(=C\NC)NC(=O)c1ccc(N2CCOCC2)cc1Cl
InChIInChI=1S/C22H30ClN5O3/c1-15(21(29)26-16-5-7-25-8-6-16)20(14-24-2)27-22(30)18-4-3-17(13-19(18)23)28-9-11-31-12-10-28/h3-4,13-14,16,24-25H,1,5-12H2,2H3,(H,26,29)(H,27,30)/b20-14+
InChIKeyWHJGDVLSWZOOQG-XSFVSMFZSA-N
XLogP1.39
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide (CID 143609186) is 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide is C=C(C(=O)NC1CCNCC1)/C(=C\NC)NC(=O)c1ccc(N2CCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is WHJGDVLSWZOOQG-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-15(21(29)26-16-5-7-25-8-6-16)20(14-24-2)27-22(30)18-4-3-17(13-19(18)23)28-9-11-31-12-10-28/h3-4,13-14,16,24-25H,1,5-12H2,2H3,(H,26,29)(H,27,30)/b20-14+.
What are the key properties of 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide?
2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 447.97 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1E)-1-(methylamino)-3-(piperidin-4-ylcarbamoyl)buta-1,3-dien-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 143609186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).