(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

C12H18BrN3O — CID 63250702

IUPAC(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C12H18BrN3O/c1-14-7-9-2-4-16(5-3-9)12(17)11-6-10(13)8-15-11/h6,8-9,14-15H,2-5,7H2,1H3
InChIKeyAWQOIRPNJWYCRD-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.85
Rot. Bonds3

About (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 63250702) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID63250702
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C12H18BrN3O/c1-14-7-9-2-4-16(5-3-9)12(17)11-6-10(13)8-15-11/h6,8-9,14-15H,2-5,7H2,1H3
InChIKeyAWQOIRPNJWYCRD-UHFFFAOYSA-N
XLogP1.85
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-1H-pyrrol-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95376910
(4-bromo-1H-pyrrol-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775240
1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine-4-carboxamide
CID 32978533
[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119546352
(4-bromo-1H-pyrrol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 43410882
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
(4-bromo-2-hydroxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251111
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119544034
1H-indol-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250609
4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 63274163

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 63250702) is (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is AWQOIRPNJWYCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-14-7-9-2-4-16(5-3-9)12(17)11-6-10(13)8-15-11/h6,8-9,14-15H,2-5,7H2,1H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 300.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63250702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).