N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C27H29N3O3 — CID 11398832

IUPACN-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIInChI=1S/C27H29N3O3/c1-29-10-12-30(13-11-29)18-21-5-3-7-23(15-21)22-6-2-4-20(14-22)17-28-27(31)24-8-9-25-26(16-24)33-19-32-25/h2-9,14-16H,10-13,17-19H2,1H3,(H,28,31)
InChIKeyIRXIGLVYMPJWRR-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.76
Rot. Bonds6

About N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11398832) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11398832
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIInChI=1S/C27H29N3O3/c1-29-10-12-30(13-11-29)18-21-5-3-7-23(15-21)22-6-2-4-20(14-22)17-28-27(31)24-8-9-25-26(16-24)33-19-32-25/h2-9,14-16H,10-13,17-19H2,1H3,(H,28,31)
InChIKeyIRXIGLVYMPJWRR-UHFFFAOYSA-N
XLogP3.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11398832) is N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1.
What is the InChIKey of N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IRXIGLVYMPJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29-10-12-30(13-11-29)18-21-5-3-7-23(15-21)22-6-2-4-20(14-22)17-28-27(31)24-8-9-25-26(16-24)33-19-32-25/h2-9,14-16H,10-13,17-19H2,1H3,(H,28,31).
What are the key properties of N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11398832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).