2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C23H33N5O2 — CID 112843998

IUPAC2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1COc1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-25-14-9-24-22(25)19-30-21-7-5-20(6-8-21)17-26-10-4-11-27(16-15-26)18-23(29)28-12-2-3-13-28/h5-9,14H,2-4,10-13,15-19H2,1H3
InChIKeyDKAMBININWJESM-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.13
Rot. Bonds7

About 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 112843998) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID112843998
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1COc1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-25-14-9-24-22(25)19-30-21-7-5-20(6-8-21)17-26-10-4-11-27(16-15-26)18-23(29)28-12-2-3-13-28/h5-9,14H,2-4,10-13,15-19H2,1H3
InChIKeyDKAMBININWJESM-UHFFFAOYSA-N
XLogP2.13
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524423
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 155992216
cyclopentyl-[1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-yl]-phenylmethanol
CID 71771141
2-[[4-(chloromethyl)phenoxy]methyl]-1-methylimidazole;hydrochloride
CID 42962680
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 35161586
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 112843998) is 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is Cn1ccnc1COc1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DKAMBININWJESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-25-14-9-24-22(25)19-30-21-7-5-20(6-8-21)17-26-10-4-11-27(16-15-26)18-23(29)28-12-2-3-13-28/h5-9,14H,2-4,10-13,15-19H2,1H3.
What are the key properties of 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 411.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 112843998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).