(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide

C24H31N5O — CID 10111943

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide
SMILESCC(C)C[C@H](Nc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyDNRVBUZMGUEKCJ-QHCPKHFHSA-N
MW405.55 g/mol
LogP3.23
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide (PubChem CID 10111943) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide
PubChem CID10111943
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide
SMILESCC(C)C[C@H](Nc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyDNRVBUZMGUEKCJ-QHCPKHFHSA-N
XLogP3.23
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide (CID 10111943) is (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide is CC(C)C[C@H](Nc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide?
The InChIKey is DNRVBUZMGUEKCJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide has a molecular weight of 405.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[4-(4-piperazin-1-ylphenyl)anilino]pentanamide is sourced from PubChem (CID 10111943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).