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

C28H31N3O3 — CID 44573785

IUPACN-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIInChI=1S/C28H31N3O3/c1-30-11-4-12-31(14-13-30)19-22-6-3-8-24(16-22)23-7-2-5-21(15-23)18-29-28(32)25-9-10-26-27(17-25)34-20-33-26/h2-3,5-10,15-17H,4,11-14,18-20H2,1H3,(H,29,32)
InChIKeyGZOPBJVPTXYWRB-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.15
Rot. Bonds6

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

N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 44573785) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID44573785
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1
InChIInChI=1S/C28H31N3O3/c1-30-11-4-12-31(14-13-30)19-22-6-3-8-24(16-22)23-7-2-5-21(15-23)18-29-28(32)25-9-10-26-27(17-25)34-20-33-26/h2-3,5-10,15-17H,4,11-14,18-20H2,1H3,(H,29,32)
InChIKeyGZOPBJVPTXYWRB-UHFFFAOYSA-N
XLogP4.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.15
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-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 44573785) is N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CN1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1.
What is the InChIKey of N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GZOPBJVPTXYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-30-11-4-12-31(14-13-30)19-22-6-3-8-24(16-22)23-7-2-5-21(15-23)18-29-28(32)25-9-10-26-27(17-25)34-20-33-26/h2-3,5-10,15-17H,4,11-14,18-20H2,1H3,(H,29,32).
What are the key properties of N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.15, 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-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 44573785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).