2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide

C29H38N4O3 — CID 5234942

IUPAC2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1
InChIInChI=1S/C29H38N4O3/c1-23-12-16-33(17-13-23)27-10-9-25(31-28(34)11-8-24-6-3-2-4-7-24)22-26(27)29(35)30-14-5-15-32-18-20-36-21-19-32/h2-4,6-11,22-23H,5,12-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyWIOXUIHXRIFWSH-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.03
Rot. Bonds9

About 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide

2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide (PubChem CID 5234942) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide
PubChem CID5234942
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1
InChIInChI=1S/C29H38N4O3/c1-23-12-16-33(17-13-23)27-10-9-25(31-28(34)11-8-24-6-3-2-4-7-24)22-26(27)29(35)30-14-5-15-32-18-20-36-21-19-32/h2-4,6-11,22-23H,5,12-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyWIOXUIHXRIFWSH-UHFFFAOYSA-N
XLogP4.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42757196
5-(heptanoylamino)-2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 5141483
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 42751459
5-[(3-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751462
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42659443
N-[4-(4-methylpiperidin-1-yl)-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42751350
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 5219081
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
5-(dodecanoylamino)-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751410
2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3890026
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751352
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42752910

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide (CID 5234942) is 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide is CC1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The InChIKey is WIOXUIHXRIFWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-23-12-16-33(17-13-23)27-10-9-25(31-28(34)11-8-24-6-3-2-4-7-24)22-26(27)29(35)30-14-5-15-32-18-20-36-21-19-32/h2-4,6-11,22-23H,5,12-21H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide has a molecular weight of 490.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide is sourced from PubChem (CID 5234942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).