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

C22H25ClN4O3 — CID 55850200

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O3/c1-29-20-13-21(30-2)19(12-18(20)23)25-22(28)15-26-8-3-9-27(11-10-26)17-6-4-16(14-24)5-7-17/h4-7,12-13H,3,8-11,15H2,1-2H3,(H,25,28)
InChIKeyHTVOOHUVIOBBRX-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.38
Rot. Bonds6

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55850200) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55850200
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O3/c1-29-20-13-21(30-2)19(12-18(20)23)25-22(28)15-26-8-3-9-27(11-10-26)17-6-4-16(14-24)5-7-17/h4-7,12-13H,3,8-11,15H2,1-2H3,(H,25,28)
InChIKeyHTVOOHUVIOBBRX-UHFFFAOYSA-N
XLogP3.38
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 55703283
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2656218
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110651208
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
2-(4-aminopiperidin-1-yl)-N-(4-cyano-2-methoxyphenyl)acetamide
CID 104848882
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (CID 55850200) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is COc1cc(OC)c(NC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is HTVOOHUVIOBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-29-20-13-21(30-2)19(12-18(20)23)25-22(28)15-26-8-3-9-27(11-10-26)17-6-4-16(14-24)5-7-17/h4-7,12-13H,3,8-11,15H2,1-2H3,(H,25,28).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 428.92 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55850200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).