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

C27H29N3O3 — CID 11168935

IUPACN-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIInChI=1S/C27H29N3O3/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31)/t19-/m0/s1
InChIKeyWSSGFZYQWZJJNG-IBGZPJMESA-N
MW443.55 g/mol
LogP3.81
Rot. Bonds6

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

N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11168935) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11168935
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1
InChIInChI=1S/C27H29N3O3/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31)/t19-/m0/s1
InChIKeyWSSGFZYQWZJJNG-IBGZPJMESA-N
XLogP3.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11168935) is N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.
What is the InChIKey of N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WSSGFZYQWZJJNG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31)/t19-/m0/s1.
What are the key properties of N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11168935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).