2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide

C25H39N5O2 — CID 177355641

IUPAC2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCCCC(CCC)CN1CCN(c2ccc(NC(CCC=O)C(=O)NC)cc2C#N)CC1
InChIInChI=1S/C25H39N5O2/c1-4-7-20(8-5-2)19-29-12-14-30(15-13-29)24-11-10-22(17-21(24)18-26)28-23(9-6-16-31)25(32)27-3/h10-11,16-17,20,23,28H,4-9,12-15,19H2,1-3H3,(H,27,32)
InChIKeyWCKZQITWGVWVLR-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.40
Rot. Bonds13

About 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide

2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 177355641) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
PubChem CID177355641
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCCCC(CCC)CN1CCN(c2ccc(NC(CCC=O)C(=O)NC)cc2C#N)CC1
InChIInChI=1S/C25H39N5O2/c1-4-7-20(8-5-2)19-29-12-14-30(15-13-29)24-11-10-22(17-21(24)18-26)28-23(9-6-16-31)25(32)27-3/h10-11,16-17,20,23,28H,4-9,12-15,19H2,1-3H3,(H,27,32)
InChIKeyWCKZQITWGVWVLR-UHFFFAOYSA-N
XLogP3.40
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide (CID 177355641) is 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide is CCCC(CCC)CN1CCN(c2ccc(NC(CCC=O)C(=O)NC)cc2C#N)CC1.
What is the InChIKey of 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The InChIKey is WCKZQITWGVWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-4-7-20(8-5-2)19-29-12-14-30(15-13-29)24-11-10-22(17-21(24)18-26)28-23(9-6-16-31)25(32)27-3/h10-11,16-17,20,23,28H,4-9,12-15,19H2,1-3H3,(H,27,32).
What are the key properties of 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide?
2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 441.62 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177355641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).