N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide

C28H30N4O — CID 10972182

IUPACN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C28H30N4O/c1-31-16-18-32(19-17-31)26-12-10-23(11-13-26)24-8-5-9-25(21-24)27(28(33)30-15-14-29)20-22-6-3-2-4-7-22/h2-13,21,27H,15-20H2,1H3,(H,30,33)
InChIKeyMILUUTXLDNUOSK-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.07
Rot. Bonds7

About N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide

N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide (PubChem CID 10972182) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
PubChem CID10972182
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C28H30N4O/c1-31-16-18-32(19-17-31)26-12-10-23(11-13-26)24-8-5-9-25(21-24)27(28(33)30-15-14-29)20-22-6-3-2-4-7-22/h2-13,21,27H,15-20H2,1H3,(H,30,33)
InChIKeyMILUUTXLDNUOSK-UHFFFAOYSA-N
XLogP4.07
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
CID 22972551
N-(aminomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
CID 71124381
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-hydroxy-2-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-3-phenylpropanamide
CID 126601592
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide (CID 10972182) is N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide is CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide?
The InChIKey is MILUUTXLDNUOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-31-16-18-32(19-17-31)26-12-10-23(11-13-26)24-8-5-9-25(21-24)27(28(33)30-15-14-29)20-22-6-3-2-4-7-22/h2-13,21,27H,15-20H2,1H3,(H,30,33).
What are the key properties of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide?
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide has a molecular weight of 438.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 10972182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).