(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide

C25H32N4O — CID 10862359

IUPAC(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)/t24-/m1/s1
InChIKeyYGUVOOUQYJTATD-XMMPIXPASA-N
MW404.56 g/mol
LogP3.87
Rot. Bonds7

About (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide

(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide (PubChem CID 10862359) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
PubChem CID10862359
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)/t24-/m1/s1
InChIKeyYGUVOOUQYJTATD-XMMPIXPASA-N
XLogP3.87
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide (CID 10862359) is (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The InChIKey is YGUVOOUQYJTATD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32N4O/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)/t24-/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide has a molecular weight of 404.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10862359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).