1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane

C19H23ClN2O — CID 55830862

IUPAC1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H23ClN2O/c1-23-19-9-7-18(8-10-19)22-12-2-11-21(13-14-22)15-16-3-5-17(20)6-4-16/h3-10H,2,11-15H2,1H3
InChIKeyKQUYQTKZGUWPIW-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.06
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane

1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane (PubChem CID 55830862) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
PubChem CID55830862
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H23ClN2O/c1-23-19-9-7-18(8-10-19)22-12-2-11-21(13-14-22)15-16-3-5-17(20)6-4-16/h3-10H,2,11-15H2,1H3
InChIKeyKQUYQTKZGUWPIW-UHFFFAOYSA-N
XLogP4.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55829957
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane (CID 55830862) is 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane is COc1ccc(N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The InChIKey is KQUYQTKZGUWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-23-19-9-7-18(8-10-19)22-12-2-11-21(13-14-22)15-16-3-5-17(20)6-4-16/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane has a molecular weight of 330.86 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 55830862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).