2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone

C13H25N3O2 — CID 64598090

IUPAC2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOCC1CCN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-11-12-3-7-16(9-12)13(17)10-15-6-2-4-14-5-8-15/h12,14H,2-11H2,1H3
InChIKeyHHZHDDRIPFQMFE-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.22
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone

2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 64598090) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID64598090
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOCC1CCN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-18-11-12-3-7-16(9-12)13(17)10-15-6-2-4-14-5-8-15/h12,14H,2-11H2,1H3
InChIKeyHHZHDDRIPFQMFE-UHFFFAOYSA-N
XLogP-0.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63166632
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62833293
1-[2-[3-(methoxymethyl)piperidin-1-yl]ethyl]-1,4-diazepane
CID 106587374
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 55169216
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
2-(1,4-diazepan-1-yl)-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63635976
1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 64597887
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
1-[2-[4-(methoxymethyl)piperidin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 63972132
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81464952

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone (CID 64598090) is 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone is COCC1CCN(C(=O)CN2CCCNCC2)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HHZHDDRIPFQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-18-11-12-3-7-16(9-12)13(17)10-15-6-2-4-14-5-8-15/h12,14H,2-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone?
2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 255.36 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 64598090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).