(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C16H28ClN3O — CID 119649594

IUPAC(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc(C)n(C(C)C)c1C.Cl
InChIInChI=1S/C16H27N3O.ClH/c1-11(2)19-12(3)9-15(13(19)4)16(20)18-8-6-7-14(18)10-17-5;/h9,11,14,17H,6-8,10H2,1-5H3;1H
InChIKeyNVVZPTWIDUTWSP-UHFFFAOYSA-N
MW313.87 g/mol
LogP2.93
Rot. Bonds4

About (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119649594) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119649594
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc(C)n(C(C)C)c1C.Cl
InChIInChI=1S/C16H27N3O.ClH/c1-11(2)19-12(3)9-15(13(19)4)16(20)18-8-6-7-14(18)10-17-5;/h9,11,14,17H,6-8,10H2,1-5H3;1H
InChIKeyNVVZPTWIDUTWSP-UHFFFAOYSA-N
XLogP2.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395956
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95301379
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95301378
[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650194
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539527
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021
(2S)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)piperidine-2-carboxylic acid
CID 129414629
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119489255
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856
(1,5-dimethylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484841
[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124687127
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485100

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119649594) is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1cc(C)n(C(C)C)c1C.Cl.
What is the InChIKey of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is NVVZPTWIDUTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.ClH/c1-11(2)19-12(3)9-15(13(19)4)16(20)18-8-6-7-14(18)10-17-5;/h9,11,14,17H,6-8,10H2,1-5H3;1H.
What are the key properties of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119649594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).