1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride

C13H24ClN3O2 — CID 119632444

IUPAC1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CN1CCCCCC1=O
InChIInChI=1S/C13H23N3O2.ClH/c14-9-11-5-4-8-16(11)13(18)10-15-7-3-1-2-6-12(15)17;/h11H,1-10,14H2;1H
InChIKeyAHJFUJVRFFOVTI-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.76
Rot. Bonds3

About 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride

1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride (PubChem CID 119632444) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
PubChem CID119632444
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC Name1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CN1CCCCCC1=O
InChIInChI=1S/C13H23N3O2.ClH/c14-9-11-5-4-8-16(11)13(18)10-15-7-3-1-2-6-12(15)17;/h11H,1-10,14H2;1H
InChIKeyAHJFUJVRFFOVTI-UHFFFAOYSA-N
XLogP0.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61370469
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119651125
1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 39954212
(2R)-1-[2-(2-oxoazocan-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371463
1-[2-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 95621430
1-[2-[2-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 63249417
(2S)-N,N-dimethyl-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 142010852
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 119435273
1-[[4-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124595392
1-[2-oxo-2-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
CID 129393001
[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191
1-(2-cyclohexyl-2-oxoethyl)azepan-2-one
CID 104751187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride?
The IUPAC name of 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride (CID 119632444) is 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride?
The canonical SMILES for 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride is Cl.NCC1CCCN1C(=O)CN1CCCCCC1=O.
What is the InChIKey of 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride?
The InChIKey is AHJFUJVRFFOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.ClH/c14-9-11-5-4-8-16(11)13(18)10-15-7-3-1-2-6-12(15)17;/h11H,1-10,14H2;1H.
What are the key properties of 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride?
1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride has a molecular weight of 289.81 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride is sourced from PubChem (CID 119632444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).