N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide

C26H35N3O4 — CID 18574682

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)16-25(30)27-17-22(19-5-10-23-24(15-19)33-18-32-23)29-13-11-28(12-14-29)20-6-8-21(31-4)9-7-20/h5-10,15,22H,11-14,16-18H2,1-4H3,(H,27,30)
InChIKeyLFLQZYHNBHYRKF-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.84
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide (PubChem CID 18574682) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
PubChem CID18574682
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)16-25(30)27-17-22(19-5-10-23-24(15-19)33-18-32-23)29-13-11-28(12-14-29)20-6-8-21(31-4)9-7-20/h5-10,15,22H,11-14,16-18H2,1-4H3,(H,27,30)
InChIKeyLFLQZYHNBHYRKF-UHFFFAOYSA-N
XLogP3.84
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide (CID 18574682) is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide is COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
The InChIKey is LFLQZYHNBHYRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-26(2,3)16-25(30)27-17-22(19-5-10-23-24(15-19)33-18-32-23)29-13-11-28(12-14-29)20-6-8-21(31-4)9-7-20/h5-10,15,22H,11-14,16-18H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide?
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 453.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).