1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C21H24N2O3 — CID 23762555

IUPAC1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-16-4-2-5-17(12-16)14-22-8-3-9-23(11-10-22)21(24)18-6-7-19-20(13-18)26-15-25-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3
InChIKeySYTHQPLAGUSFNU-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23762555) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23762555
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H24N2O3/c1-16-4-2-5-17(12-16)14-22-8-3-9-23(11-10-22)21(24)18-6-7-19-20(13-18)26-15-25-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3
InChIKeySYTHQPLAGUSFNU-UHFFFAOYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223383
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23762555) is 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(CN2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SYTHQPLAGUSFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-4-2-5-17(12-16)14-22-8-3-9-23(11-10-22)21(24)18-6-7-19-20(13-18)26-15-25-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23762555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).