[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C25H33ClN2O4 — CID 55488391

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(Cl)c(OCC(C)C)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H33ClN2O4/c1-18(2)17-32-24-22(26)14-20(15-23(24)31-4)25(29)28-11-5-10-27(12-13-28)16-19-6-8-21(30-3)9-7-19/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3
InChIKeyLAFDSFNUTDJVDT-UHFFFAOYSA-N
MW461.00 g/mol
LogP4.74
Rot. Bonds8

About [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55488391) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID55488391
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(Cl)c(OCC(C)C)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H33ClN2O4/c1-18(2)17-32-24-22(26)14-20(15-23(24)31-4)25(29)28-11-5-10-27(12-13-28)16-19-6-8-21(30-3)9-7-19/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3
InChIKeyLAFDSFNUTDJVDT-UHFFFAOYSA-N
XLogP4.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620115
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30125627
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 55488391) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3cc(Cl)c(OCC(C)C)c(OC)c3)CC2)cc1.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LAFDSFNUTDJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-18(2)17-32-24-22(26)14-20(15-23(24)31-4)25(29)28-11-5-10-27(12-13-28)16-19-6-8-21(30-3)9-7-19/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 461.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).