2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

C14H26ClN3O2 — CID 119297843

IUPAC2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C14H25N3O2.ClH/c1-11(2)13(18)16-7-4-8-17(10-9-16)14(19)12-5-3-6-15-12;/h11-12,15H,3-10H2,1-2H3;1H
InChIKeyZOKDBCCTGSAPNH-UHFFFAOYSA-N
MW303.83 g/mol
LogP0.88
Rot. Bonds2

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

2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119297843) has the molecular formula C14H26ClN3O2 and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119297843
Molecular FormulaC14H26ClN3O2
Molecular Weight303.83 g/mol
Exact Mass303.17
IUPAC Name2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl
InChIInChI=1S/C14H25N3O2.ClH/c1-11(2)13(18)16-7-4-8-17(10-9-16)14(19)12-5-3-6-15-12;/h11-12,15H,3-10H2,1-2H3;1H
InChIKeyZOKDBCCTGSAPNH-UHFFFAOYSA-N
XLogP0.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
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
(4-propan-2-ylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336352
2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297836
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
piperidin-2-yl-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119326089
[(2R)-piperidin-2-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787837
[4-(2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119831585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119297843) is 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is CC(C)C(=O)N1CCCN(C(=O)C2CCCN2)CC1.Cl.
What is the InChIKey of 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is ZOKDBCCTGSAPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.ClH/c1-11(2)13(18)16-7-4-8-17(10-9-16)14(19)12-5-3-6-15-12;/h11-12,15H,3-10H2,1-2H3;1H.
What are the key properties of 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119297843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).