N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide

C21H27N3O2 — CID 1086051

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-16(2)26-20-6-4-5-17(15-20)21(25)22-18-7-9-19(10-8-18)24-13-11-23(3)12-14-24/h4-10,15-16H,11-14H2,1-3H3,(H,22,25)
InChIKeyLLWMNPTUGDMLJL-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.48
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide (PubChem CID 1086051) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
PubChem CID1086051
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-16(2)26-20-6-4-5-17(15-20)21(25)22-18-7-9-19(10-8-18)24-13-11-23(3)12-14-24/h4-10,15-16H,11-14H2,1-3H3,(H,22,25)
InChIKeyLLWMNPTUGDMLJL-UHFFFAOYSA-N
XLogP3.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide (CID 1086051) is N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide?
The InChIKey is LLWMNPTUGDMLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(2)26-20-6-4-5-17(15-20)21(25)22-18-7-9-19(10-8-18)24-13-11-23(3)12-14-24/h4-10,15-16H,11-14H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide has a molecular weight of 353.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 1086051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).