2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C20H31N3O2 — CID 110921397

IUPAC2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)CN3CCC[C@@H]3CO)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-17-5-7-18(8-6-17)14-21-9-3-11-22(13-12-21)20(25)15-23-10-2-4-19(23)16-24/h5-8,19,24H,2-4,9-16H2,1H3/t19-/m1/s1
InChIKeyMKDZQHDWTAGUGS-LJQANCHMSA-N
MW345.49 g/mol
LogP1.49
Rot. Bonds5

About 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110921397) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110921397
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)CN3CCC[C@@H]3CO)CC2)cc1
InChIInChI=1S/C20H31N3O2/c1-17-5-7-18(8-6-17)14-21-9-3-11-22(13-12-21)20(25)15-23-10-2-4-19(23)16-24/h5-8,19,24H,2-4,9-16H2,1H3/t19-/m1/s1
InChIKeyMKDZQHDWTAGUGS-LJQANCHMSA-N
XLogP1.49
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110921480
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperidin-4-one
CID 55209746
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 55929412
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 110921397) is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccc(CN2CCCN(C(=O)CN3CCC[C@@H]3CO)CC2)cc1.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MKDZQHDWTAGUGS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17-5-7-18(8-6-17)14-21-9-3-11-22(13-12-21)20(25)15-23-10-2-4-19(23)16-24/h5-8,19,24H,2-4,9-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110921397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).