1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C16H30ClN3O2 — CID 119415727

IUPAC1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-16(2,3)12-14(20)19-10-4-6-13(19)15(21)18-9-5-7-17-8-11-18;/h13,17H,4-12H2,1-3H3;1H
InChIKeyULXBLWLHEYJTTA-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.66
Rot. Bonds2

About 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119415727) has the molecular formula C16H30ClN3O2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119415727
Molecular FormulaC16H30ClN3O2
Molecular Weight331.89 g/mol
Exact Mass331.20
IUPAC Name1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-16(2,3)12-14(20)19-10-4-6-13(19)15(21)18-9-5-7-17-8-11-18;/h13,17H,4-12H2,1-3H3;1H
InChIKeyULXBLWLHEYJTTA-UHFFFAOYSA-N
XLogP1.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61176844
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120657949
2-[(2-methylpropan-2-yl)oxy]-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 115949467
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119544158
2-cyclopentyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61175911
(3R)-1-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 95332251
1-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119410683
1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]but-3-en-1-one
CID 62677215
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119594164
1-(3,3-dimethylbutanoyl)-N-piperidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119425971
(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride
CID 174210599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119415727) is 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(C)CC(=O)N1CCCC1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is ULXBLWLHEYJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.ClH/c1-16(2,3)12-14(20)19-10-4-6-13(19)15(21)18-9-5-7-17-8-11-18;/h13,17H,4-12H2,1-3H3;1H.
What are the key properties of 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 331.89 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119415727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).