1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane

C17H24N4 — CID 114532416

IUPAC1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
SMILESCn1ccnc1CCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H24N4/c1-20-13-10-19-17(20)8-12-21-11-5-9-18-16(14-21)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14H2,1H3
InChIKeyZRSVDQOWNJUWEQ-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane

1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane (PubChem CID 114532416) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
PubChem CID114532416
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
SMILESCn1ccnc1CCN1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H24N4/c1-20-13-10-19-17(20)8-12-21-11-5-9-18-16(14-21)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14H2,1H3
InChIKeyZRSVDQOWNJUWEQ-UHFFFAOYSA-N
XLogP2.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]-5-phenylpiperazine
CID 114532383
1-(2-methylsulfonylethyl)-3-phenyl-1,4-diazepane
CID 64857272
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
CID 64949388
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
CID 64859236
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733330
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpiperazine
CID 103016180
1-methyl-2-[(4-pyrrolidin-2-ylphenyl)methyl]imidazole
CID 117355823
1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
CID 64945081

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane (CID 114532416) is 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane is Cn1ccnc1CCN1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane?
The InChIKey is ZRSVDQOWNJUWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-20-13-10-19-17(20)8-12-21-11-5-9-18-16(14-21)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14H2,1H3.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane?
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane has a molecular weight of 284.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane is sourced from PubChem (CID 114532416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).