N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C24H29N3O2 — CID 6385621

IUPACN-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC1CCN(C(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2/c1-18-13-15-27(16-14-18)24(29)22(25-23(28)20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)26(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,25,28)/b22-17+
InChIKeyGYSRIAXPRQOALW-OQKWZONESA-N
MW391.52 g/mol
LogP3.78
Rot. Bonds5

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6385621) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6385621
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC1CCN(C(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C24H29N3O2/c1-18-13-15-27(16-14-18)24(29)22(25-23(28)20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)26(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,25,28)/b22-17+
InChIKeyGYSRIAXPRQOALW-OQKWZONESA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
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N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
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N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
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CID 7460248
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5435556
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669
N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6560976

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 6385621) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CC1CCN(C(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GYSRIAXPRQOALW-OQKWZONESA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-13-15-27(16-14-18)24(29)22(25-23(28)20-7-5-4-6-8-20)17-19-9-11-21(12-10-19)26(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,25,28)/b22-17+.
What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).