4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide

C27H32N4O2 — CID 123665552

IUPAC4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
SMILESC=CCC(Cc1ccc(C(=O)N(C)C(C)c2cnccn2)cc1)NCC(O)c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-4-8-24(30-19-26(32)22-9-6-5-7-10-22)17-21-11-13-23(14-12-21)27(33)31(3)20(2)25-18-28-15-16-29-25/h4-7,9-16,18,20,24,26,30,32H,1,8,17,19H2,2-3H3
InChIKeyAOCQHBBAUYXXKZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.12
Rot. Bonds11

About 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide

4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 123665552) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID123665552
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
SMILESC=CCC(Cc1ccc(C(=O)N(C)C(C)c2cnccn2)cc1)NCC(O)c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-4-8-24(30-19-26(32)22-9-6-5-7-10-22)17-21-11-13-23(14-12-21)27(33)31(3)20(2)25-18-28-15-16-29-25/h4-7,9-16,18,20,24,26,30,32H,1,8,17,19H2,2-3H3
InChIKeyAOCQHBBAUYXXKZ-UHFFFAOYSA-N
XLogP4.12
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123722486
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 118003415
4-[(2S)-2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 139419230
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309
(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide
CID 118867192
2-[1-(3-methylpyrazin-2-yl)ethylamino]-1-phenylethanol
CID 102612275
N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride
CID 69053146
1-phenyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]ethanol
CID 81407252

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide (CID 123665552) is 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide is C=CCC(Cc1ccc(C(=O)N(C)C(C)c2cnccn2)cc1)NCC(O)c1ccccc1.
What is the InChIKey of 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is AOCQHBBAUYXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-8-24(30-19-26(32)22-9-6-5-7-10-22)17-21-11-13-23(14-12-21)27(33)31(3)20(2)25-18-28-15-16-29-25/h4-7,9-16,18,20,24,26,30,32H,1,8,17,19H2,2-3H3.
What are the key properties of 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 444.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 123665552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).