[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone

C13H21ClN4O — CID 80504285

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C13H21ClN4O/c1-3-17-8-10(14)6-12(17)13(19)18-5-4-16(2)9-11(18)7-15/h6,8,11H,3-5,7,9,15H2,1-2H3
InChIKeyDGBMTURCGITZML-UHFFFAOYSA-N
MW284.79 g/mol
LogP0.88
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone (PubChem CID 80504285) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
PubChem CID80504285
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C13H21ClN4O/c1-3-17-8-10(14)6-12(17)13(19)18-5-4-16(2)9-11(18)7-15/h6,8,11H,3-5,7,9,15H2,1-2H3
InChIKeyDGBMTURCGITZML-UHFFFAOYSA-N
XLogP0.88
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 80504885
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940117
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
CID 43639494
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
(4-chloro-1-ethylpyrrol-2-yl)-(3-cyclobutylpyrrolidin-1-yl)methanone
CID 166254720
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
(4-chloro-1-propylpyrrol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261068

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone (CID 80504285) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone is CCn1cc(Cl)cc1C(=O)N1CCN(C)CC1CN.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
The InChIKey is DGBMTURCGITZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-3-17-8-10(14)6-12(17)13(19)18-5-4-16(2)9-11(18)7-15/h6,8,11H,3-5,7,9,15H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone has a molecular weight of 284.79 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone is sourced from PubChem (CID 80504285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).