[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

C20H27N3O4 — CID 119543515

IUPAC[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O4/c1-21-12-14-6-9-22(10-7-14)20(25)16-3-2-8-23(16)19(24)15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16,21H,2-3,6-10,12-13H2,1H3
InChIKeyRTGDRZOYTUDPDQ-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.48
Rot. Bonds4

About [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119543515) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119543515
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O4/c1-21-12-14-6-9-22(10-7-14)20(25)16-3-2-8-23(16)19(24)15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16,21H,2-3,6-10,12-13H2,1H3
InChIKeyRTGDRZOYTUDPDQ-UHFFFAOYSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 127325677
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 167849497
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
[4-(methylaminomethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119543284
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119543515) is [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is RTGDRZOYTUDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-21-12-14-6-9-22(10-7-14)20(25)16-3-2-8-23(16)19(24)15-4-5-17-18(11-15)27-13-26-17/h4-5,11,14,16,21H,2-3,6-10,12-13H2,1H3.
What are the key properties of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 373.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119543515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).