2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C24H31N5O — CID 25096538

IUPAC2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)C[C@@H]2C)cc1
InChIInChI=1S/C24H31N5O/c1-4-5-7-20-9-11-22(12-10-20)27(3)18-23(30)29-15-14-28(17-19(29)2)24-21(16-25)8-6-13-26-24/h6,8-13,19H,4-5,7,14-15,17-18H2,1-3H3/t19-/m0/s1
InChIKeyXHSTUAFCGYHLMM-IBGZPJMESA-N
MW405.55 g/mol
LogP3.47
Rot. Bonds7

About 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 25096538) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID25096538
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)C[C@@H]2C)cc1
InChIInChI=1S/C24H31N5O/c1-4-5-7-20-9-11-22(12-10-20)27(3)18-23(30)29-15-14-28(17-19(29)2)24-21(16-25)8-6-13-26-24/h6,8-13,19H,4-5,7,14-15,17-18H2,1-3H3/t19-/m0/s1
InChIKeyXHSTUAFCGYHLMM-IBGZPJMESA-N
XLogP3.47
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 25096538) is 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)C[C@@H]2C)cc1.
What is the InChIKey of 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XHSTUAFCGYHLMM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N5O/c1-4-5-7-20-9-11-22(12-10-20)27(3)18-23(30)29-15-14-28(17-19(29)2)24-21(16-25)8-6-13-26-24/h6,8-13,19H,4-5,7,14-15,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 405.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25096538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).