(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

C12H17Cl2N3O — CID 63249128

IUPAC(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H17Cl2N3O/c1-15-7-8-4-2-3-5-17(8)12(18)10-6-9(13)11(14)16-10/h6,8,15-16H,2-5,7H2,1H3
InChIKeyOXRZQZRWDBDDEC-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.54
Rot. Bonds3

About (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 63249128) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID63249128
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H17Cl2N3O/c1-15-7-8-4-2-3-5-17(8)12(18)10-6-9(13)11(14)16-10/h6,8,15-16H,2-5,7H2,1H3
InChIKeyOXRZQZRWDBDDEC-UHFFFAOYSA-N
XLogP2.54
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4,5-dichloro-1H-pyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 86917004
(4,5-dichloro-1H-pyrrol-2-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60741387
(4,5-dichloro-1H-pyrrol-2-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468946
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 103209404
(3-chloro-4-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 66483205
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
6-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 114040292
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (CID 63249128) is (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCCN1C(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is OXRZQZRWDBDDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O/c1-15-7-8-4-2-3-5-17(8)12(18)10-6-9(13)11(14)16-10/h6,8,15-16H,2-5,7H2,1H3.
What are the key properties of (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
(4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 290.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1H-pyrrol-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).