2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

C27H36N4O3 — CID 42852963

IUPAC2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESC=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C27H36N4O3/c1-3-12-29-27(33)31(21-24-7-4-6-22(2)19-24)25-10-8-23(9-11-25)20-26(32)28-13-5-14-30-15-17-34-18-16-30/h3-4,6-11,19H,1,5,12-18,20-21H2,2H3,(H,28,32)(H,29,33)
InChIKeyIAQQDFSVBSUVDA-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.28
Rot. Bonds11

About 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 42852963) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID42852963
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESC=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C27H36N4O3/c1-3-12-29-27(33)31(21-24-7-4-6-22(2)19-24)25-10-8-23(9-11-25)20-26(32)28-13-5-14-30-15-17-34-18-16-30/h3-4,6-11,19H,1,5,12-18,20-21H2,2H3,(H,28,32)(H,29,33)
InChIKeyIAQQDFSVBSUVDA-UHFFFAOYSA-N
XLogP3.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46046893
N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 42852829
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]propanamide
CID 46046597
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 3273528
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046591
N-(3-morpholin-4-ylpropyl)-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide
CID 46046898
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 42856764
1-[(3-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 110670134
N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46162426
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
3-benzyl-1-[(3-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 110670133
N-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 110670105

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 42852963) is 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is IAQQDFSVBSUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-3-12-29-27(33)31(21-24-7-4-6-22(2)19-24)25-10-8-23(9-11-25)20-26(32)28-13-5-14-30-15-17-34-18-16-30/h3-4,6-11,19H,1,5,12-18,20-21H2,2H3,(H,28,32)(H,29,33).
What are the key properties of 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 464.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 42852963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).