3-benzyl-1-(4-iodophenyl)-1,4-diazepane

C18H21IN2 — CID 64943195

IUPAC3-benzyl-1-(4-iodophenyl)-1,4-diazepane
SMILESIc1ccc(N2CCCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H21IN2/c19-16-7-9-18(10-8-16)21-12-4-11-20-17(14-21)13-15-5-2-1-3-6-15/h1-3,5-10,17,20H,4,11-14H2
InChIKeyXQBGCUHQZJPRGJ-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.70
Rot. Bonds3

About 3-benzyl-1-(4-iodophenyl)-1,4-diazepane

3-benzyl-1-(4-iodophenyl)-1,4-diazepane (PubChem CID 64943195) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-benzyl-1-(4-iodophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(4-iodophenyl)-1,4-diazepane
PubChem CID64943195
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name3-benzyl-1-(4-iodophenyl)-1,4-diazepane
SMILESIc1ccc(N2CCCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C18H21IN2/c19-16-7-9-18(10-8-16)21-12-4-11-20-17(14-21)13-15-5-2-1-3-6-15/h1-3,5-10,17,20H,4,11-14H2
InChIKeyXQBGCUHQZJPRGJ-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Desipramine
CID 2995
Imipramine
CID 3696
Desipramine Hydrochloride
CID 65327
N,N'-Di-o-tolylethylenediamine
CID 66759
Benzylaniline
CID 66028
Phenbenzamine
CID 13751
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865
Didesmethylimipramine
CID 159642
Metapramine
CID 65700
Despropionyl meta-fluorofentanyl
CID 23741730
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-iodophenyl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(4-iodophenyl)-1,4-diazepane (CID 64943195) is 3-benzyl-1-(4-iodophenyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(4-iodophenyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(4-iodophenyl)-1,4-diazepane is Ic1ccc(N2CCCNC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 3-benzyl-1-(4-iodophenyl)-1,4-diazepane?
The InChIKey is XQBGCUHQZJPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2/c19-16-7-9-18(10-8-16)21-12-4-11-20-17(14-21)13-15-5-2-1-3-6-15/h1-3,5-10,17,20H,4,11-14H2.
What are the key properties of 3-benzyl-1-(4-iodophenyl)-1,4-diazepane?
3-benzyl-1-(4-iodophenyl)-1,4-diazepane has a molecular weight of 392.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-iodophenyl)-1,4-diazepane is sourced from PubChem (CID 64943195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).