2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane

C25H35N5O — CID 145475582

IUPAC2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane
SMILESCC.CCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C23H29N5O.C2H6/c1-3-4-6-19-8-10-21(11-9-19)26(2)18-22(29)27-13-15-28(16-14-27)23-20(17-24)7-5-12-25-23;1-2/h5,7-12H,3-4,6,13-16,18H2,1-2H3;1-2H3
InChIKeyACNNFOQAVOTNJA-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane

2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane (PubChem CID 145475582) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane
PubChem CID145475582
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane
SMILESCC.CCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C23H29N5O.C2H6/c1-3-4-6-19-8-10-21(11-9-19)26(2)18-22(29)27-13-15-28(16-14-27)23-20(17-24)7-5-12-25-23;1-2/h5,7-12H,3-4,6,13-16,18H2,1-2H3;1-2H3
InChIKeyACNNFOQAVOTNJA-UHFFFAOYSA-N
XLogP4.11
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane 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

2-[(3S)-4-[2-(4-butyl-N-methylanilino)acetyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 25096538
2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145475600
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
4-(3-cyano-2-pyridinyl)-N-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 78324718
2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 52588049
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833388
N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 55455919
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-(4-bromo-N-methylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 141220319
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane?
The IUPAC name of 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane (CID 145475582) is 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane?
The canonical SMILES for 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane is CC.CCCCc1ccc(N(C)CC(=O)N2CCN(c3ncccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane?
The InChIKey is ACNNFOQAVOTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C2H6/c1-3-4-6-19-8-10-21(11-9-19)26(2)18-22(29)27-13-15-28(16-14-27)23-20(17-24)7-5-12-25-23;1-2/h5,7-12H,3-4,6,13-16,18H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane?
2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane has a molecular weight of 421.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 145475582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).