N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

C24H30N4O3 — CID 2874736

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C24H30N4O3/c1-27(2)21-10-8-19(9-11-21)18-22(26-23(29)20-6-4-3-5-7-20)24(30)25-12-13-28-14-16-31-17-15-28/h3-11,18H,12-17H2,1-2H3,(H,25,30)(H,26,29)/b22-18-
InChIKeyZBOLCMQSIAUMKV-PYCFMQQDSA-N
MW422.53 g/mol
LogP1.97
Rot. Bonds8

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2874736) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2874736
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C24H30N4O3/c1-27(2)21-10-8-19(9-11-21)18-22(26-23(29)20-6-4-3-5-7-20)24(30)25-12-13-28-14-16-31-17-15-28/h3-11,18H,12-17H2,1-2H3,(H,25,30)(H,26,29)/b22-18-
InChIKeyZBOLCMQSIAUMKV-PYCFMQQDSA-N
XLogP1.97
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2874736) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZBOLCMQSIAUMKV-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-27(2)21-10-8-19(9-11-21)18-22(26-23(29)20-6-4-3-5-7-20)24(30)25-12-13-28-14-16-31-17-15-28/h3-11,18H,12-17H2,1-2H3,(H,25,30)(H,26,29)/b22-18-.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2874736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).