N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide

C24H29N3O2 — CID 10992823

IUPACN-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(N3CCOCC3)c2)c1
InChIInChI=1S/C24H29N3O2/c1-18(2)15-23(24(28)26-10-9-25)21-7-3-5-19(16-21)20-6-4-8-22(17-20)27-11-13-29-14-12-27/h3-8,16-18,23H,10-15H2,1-2H3,(H,26,28)
InChIKeyCBLIAFSWGAWCSS-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.96
Rot. Bonds7

About N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide (PubChem CID 10992823) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide
PubChem CID10992823
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(N3CCOCC3)c2)c1
InChIInChI=1S/C24H29N3O2/c1-18(2)15-23(24(28)26-10-9-25)21-7-3-5-19(16-21)20-6-4-8-22(17-20)27-11-13-29-14-12-27/h3-8,16-18,23H,10-15H2,1-2H3,(H,26,28)
InChIKeyCBLIAFSWGAWCSS-UHFFFAOYSA-N
XLogP3.96
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[1-(3-morpholin-4-yl-phenyl)-ethyl]-3-phenyl-acrylamide
CID 9949648
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-3-cyclobutyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10993428
N-(cyanomethyl)-4-methyl-2-{3-[4-(morpholin-4-yl)phenyl]phenyl}pentanamide
CID 11014664
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 11811557
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}-3-phenylpropanamide
CID 10972182
(3R)-3-(cyclohexylmethyl)-N-{2-[(4-fluorophenyl)amino]ethyl}-4-(morpholin-4-yl)-4-oxobutanamide
CID 11327594

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide (CID 10992823) is N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(N3CCOCC3)c2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide?
The InChIKey is CBLIAFSWGAWCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18(2)15-23(24(28)26-10-9-25)21-7-3-5-19(16-21)20-6-4-8-22(17-20)27-11-13-29-14-12-27/h3-8,16-18,23H,10-15H2,1-2H3,(H,26,28).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide has a molecular weight of 391.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-(3-morpholin-4-ylphenyl)phenyl]pentanamide is sourced from PubChem (CID 10992823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).