(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

C19H28N4O2 — CID 100599963

IUPAC(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
SMILESOCCCN1CCN(Cc2nccn2Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C19H28N4O2/c24-12-4-8-21-10-11-22(15-18(25)14-21)16-19-20-7-9-23(19)13-17-5-2-1-3-6-17/h1-3,5-7,9,18,24-25H,4,8,10-16H2/t18-/m1/s1
InChIKeyZMPVDWWVEUCXAD-GOSISDBHSA-N
MW344.46 g/mol
LogP0.79
Rot. Bonds7

About (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol (PubChem CID 100599963) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
PubChem CID100599963
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
SMILESOCCCN1CCN(Cc2nccn2Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C19H28N4O2/c24-12-4-8-21-10-11-22(15-18(25)14-21)16-19-20-7-9-23(19)13-17-5-2-1-3-6-17/h1-3,5-7,9,18,24-25H,4,8,10-16H2/t18-/m1/s1
InChIKeyZMPVDWWVEUCXAD-GOSISDBHSA-N
XLogP0.79
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol with MolForge

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Related Compounds

1-[(1-benzylimidazol-2-yl)methyl]piperidin-4-ol
CID 110887635
(3R,4S)-1-[(1-benzylimidazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
CID 72869391
(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
CID 97277235
(9aR)-2-[(1-benzylimidazol-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124607255
(2R)-4-[(1-benzylimidazol-2-yl)methyl]-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124741311
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
methyl 4-[(1-benzylimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 78900342
1-[1-[(1-benzylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968227
1-[(1-benzylimidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 91830071
[1-[(1-benzylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 110898884
(3R)-1-[(1-benzylimidazol-2-yl)methyl]-3-phenylpyrrolidin-3-ol
CID 124753933

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol (CID 100599963) is (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol is OCCCN1CCN(Cc2nccn2Cc2ccccc2)C[C@H](O)C1.
What is the InChIKey of (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol?
The InChIKey is ZMPVDWWVEUCXAD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-12-4-8-21-10-11-22(15-18(25)14-21)16-19-20-7-9-23(19)13-17-5-2-1-3-6-17/h1-3,5-7,9,18,24-25H,4,8,10-16H2/t18-/m1/s1.
What are the key properties of (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol?
(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol has a molecular weight of 344.46 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 100599963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).