[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

C14H20ClN3O2 — CID 80504988

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H20ClN3O2/c1-17-5-6-18(11(8-16)9-17)14(19)12-7-10(15)3-4-13(12)20-2/h3-4,7,11H,5-6,8-9,16H2,1-2H3
InChIKeyIICRMDBLEYCEBB-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.06
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 80504988) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID80504988
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H20ClN3O2/c1-17-5-6-18(11(8-16)9-17)14(19)12-7-10(15)3-4-13(12)20-2/h3-4,7,11H,5-6,8-9,16H2,1-2H3
InChIKeyIICRMDBLEYCEBB-UHFFFAOYSA-N
XLogP1.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
[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]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940117
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 80504885
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 80504988) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCN(C)CC1CN.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is IICRMDBLEYCEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-5-6-18(11(8-16)9-17)14(19)12-7-10(15)3-4-13(12)20-2/h3-4,7,11H,5-6,8-9,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 297.79 g/mol, XLogP of 1.06, 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]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 80504988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).