N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

C22H27ClFN3O3 — CID 24617573

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C22H27ClFN3O3/c1-29-20-13-19(21(30-2)12-18(20)23)25-22(28)15-27-9-3-8-26(10-11-27)14-16-4-6-17(24)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28)
InChIKeySPCNICDKQUZRAC-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.64
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24617573) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24617573
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C22H27ClFN3O3/c1-29-20-13-19(21(30-2)12-18(20)23)25-22(28)15-27-9-3-8-26(10-11-27)14-16-4-6-17(24)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28)
InChIKeySPCNICDKQUZRAC-UHFFFAOYSA-N
XLogP3.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide 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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17378547
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405379
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22195344
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 34424370
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetamide
CID 6469434
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302
2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 5092280
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 24617573) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is COc1cc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is SPCNICDKQUZRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-29-20-13-19(21(30-2)12-18(20)23)25-22(28)15-27-9-3-8-26(10-11-27)14-16-4-6-17(24)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 435.93 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24617573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).