1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C13H23N3O3 — CID 55003223

IUPAC1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOC1CNC(C(=O)N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C13H23N3O3/c1-10(17)15-4-3-5-16(7-6-15)13(18)12-8-11(19-2)9-14-12/h11-12,14H,3-9H2,1-2H3
InChIKeyMWYHCRCGOWLRIQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.56
Rot. Bonds2

About 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55003223) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55003223
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOC1CNC(C(=O)N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C13H23N3O3/c1-10(17)15-4-3-5-16(7-6-15)13(18)12-8-11(19-2)9-14-12/h11-12,14H,3-9H2,1-2H3
InChIKeyMWYHCRCGOWLRIQ-UHFFFAOYSA-N
XLogP-0.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-methoxypyrrolidin-2-yl)methanone
CID 63151335
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 61214955
2-(dimethylamino)-1-[4-(4-methoxypyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 61214799
(4-ethylpiperidin-1-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 61213634
N-[1-(4-methoxypyrrolidine-2-carbonyl)piperidin-4-yl]-2-methylpropanamide
CID 61214062
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride
CID 128980314
(4-methoxypyrrolidin-2-yl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63167377
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918579
(4-methoxypyrrolidin-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112703596
1-(4-methoxypyrrolidine-2-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125553
1-[4-(4-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 114423833
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 107220116

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 55003223) is 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is COC1CNC(C(=O)N2CCCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MWYHCRCGOWLRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10(17)15-4-3-5-16(7-6-15)13(18)12-8-11(19-2)9-14-12/h11-12,14H,3-9H2,1-2H3.
What are the key properties of 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 269.34 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55003223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).