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

C14H23ClN4O — CID 80504885

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H23ClN4O/c1-10(2)19-8-11(15)6-13(19)14(20)18-5-4-17(3)9-12(18)7-16/h6,8,10,12H,4-5,7,9,16H2,1-3H3
InChIKeyJUQORCVOPZADKU-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.44
Rot. Bonds3

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

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 80504885) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID80504885
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H23ClN4O/c1-10(2)19-8-11(15)6-13(19)14(20)18-5-4-17(3)9-12(18)7-16/h6,8,10,12H,4-5,7,9,16H2,1-3H3
InChIKeyJUQORCVOPZADKU-UHFFFAOYSA-N
XLogP1.44
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone (CID 80504885) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone is CC(C)n1cc(Cl)cc1C(=O)N1CCN(C)CC1CN.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is JUQORCVOPZADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-10(2)19-8-11(15)6-13(19)14(20)18-5-4-17(3)9-12(18)7-16/h6,8,10,12H,4-5,7,9,16H2,1-3H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 298.82 g/mol, XLogP of 1.44, 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-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 80504885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).