N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide

C25H27N3O2 — CID 2197185

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(18-24)25(29)26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyBCNQJBGWWSBCRZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.27
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide (PubChem CID 2197185) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide
PubChem CID2197185
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(18-24)25(29)26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyBCNQJBGWWSBCRZ-UHFFFAOYSA-N
XLogP4.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.27
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-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide (CID 2197185) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide?
The InChIKey is BCNQJBGWWSBCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(18-24)25(29)26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3,(H,26,29).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide has a molecular weight of 401.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 2197185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).