1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane

C19H28N4O — CID 135095673

IUPAC1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane
SMILESCOCCn1cncc1CN1CCCN(c2ccccc2C)CC1
InChIInChI=1S/C19H28N4O/c1-17-6-3-4-7-19(17)22-9-5-8-21(10-11-22)15-18-14-20-16-23(18)12-13-24-2/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3
InChIKeyHNBCAXAXYUWBPQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.55
Rot. Bonds6

About 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane

1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane (PubChem CID 135095673) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane
PubChem CID135095673
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane
SMILESCOCCn1cncc1CN1CCCN(c2ccccc2C)CC1
InChIInChI=1S/C19H28N4O/c1-17-6-3-4-7-19(17)22-9-5-8-21(10-11-22)15-18-14-20-16-23(18)12-13-24-2/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3
InChIKeyHNBCAXAXYUWBPQ-UHFFFAOYSA-N
XLogP2.55
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 137343735
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 91832209
3-[(4-fluorophenyl)methyl]-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidine
CID 91829440
5-[[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 124753499
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 91840373
2-[1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 91838335
2-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-9-oxa-2-azaspiro[5.5]undecane
CID 91833468
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
(3aR,6aS)-2-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599274
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(2-methoxyphenyl)piperazine
CID 91831981
1-[1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 91832467

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane (CID 135095673) is 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane is COCCn1cncc1CN1CCCN(c2ccccc2C)CC1.
What is the InChIKey of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane?
The InChIKey is HNBCAXAXYUWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-17-6-3-4-7-19(17)22-9-5-8-21(10-11-22)15-18-14-20-16-23(18)12-13-24-2/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3.
What are the key properties of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane?
1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane has a molecular weight of 328.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 135095673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).