5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide

C18H22N2O3 — CID 3853405

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccc3c(c2)OCCCO3)cc(C(N)=O)c1C
InChIInChI=1S/C18H22N2O3/c1-3-7-20-12(2)14(18(19)21)11-15(20)13-5-6-16-17(10-13)23-9-4-8-22-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,19,21)
InChIKeyPIQDNSJHLYQIPQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.13
Rot. Bonds4

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide (PubChem CID 3853405) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
PubChem CID3853405
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccc3c(c2)OCCCO3)cc(C(N)=O)c1C
InChIInChI=1S/C18H22N2O3/c1-3-7-20-12(2)14(18(19)21)11-15(20)13-5-6-16-17(10-13)23-9-4-8-22-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,19,21)
InChIKeyPIQDNSJHLYQIPQ-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 3853401
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
CID 3853408
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3845012
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580187
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3729915
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7599690
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide (CID 3853405) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide is CCCn1c(-c2ccc3c(c2)OCCCO3)cc(C(N)=O)c1C.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide?
The InChIKey is PIQDNSJHLYQIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-7-20-12(2)14(18(19)21)11-15(20)13-5-6-16-17(10-13)23-9-4-8-22-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,19,21).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide is sourced from PubChem (CID 3853405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).