1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

C12H22ClN3O2 — CID 119112195

IUPAC1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C12H21N3O2.ClH/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11;/h11,13H,2-9H2,1H3;1H
InChIKeyCLQIFXAEDUDZMJ-UHFFFAOYSA-N
MW275.78 g/mol
LogP0.24
Rot. Bonds1

About 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride

1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 119112195) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID119112195
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C12H21N3O2.ClH/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11;/h11,13H,2-9H2,1H3;1H
InChIKeyCLQIFXAEDUDZMJ-UHFFFAOYSA-N
XLogP0.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297843
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbaldehyde;hydrochloride
CID 175528079
1-[4-(4-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 114423833
azepan-1-yl(azepan-2-yl)methanone
CID 64562203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 119112195) is 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is CC(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl.
What is the InChIKey of 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is CLQIFXAEDUDZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.ClH/c1-10(16)14-6-3-7-15(9-8-14)12(17)11-4-2-5-13-11;/h11,13H,2-9H2,1H3;1H.
What are the key properties of 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride?
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119112195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).