N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide

C21H23ClN4O2 — CID 47055775

IUPACN-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-28-20-8-7-17(13-18(20)22)24-21(27)15-25-9-4-10-26(12-11-25)19-6-3-2-5-16(19)14-23/h2-3,5-8,13H,4,9-12,15H2,1H3,(H,24,27)
InChIKeyPFVLHGMJXMNNIE-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.37
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47055775) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47055775
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-28-20-8-7-17(13-18(20)22)24-21(27)15-25-9-4-10-26(12-11-25)19-6-3-2-5-16(19)14-23/h2-3,5-8,13H,4,9-12,15H2,1H3,(H,24,27)
InChIKeyPFVLHGMJXMNNIE-UHFFFAOYSA-N
XLogP3.37
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698398
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide (CID 47055775) is N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide is COc1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is PFVLHGMJXMNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-28-20-8-7-17(13-18(20)22)24-21(27)15-25-9-4-10-26(12-11-25)19-6-3-2-5-16(19)14-23/h2-3,5-8,13H,4,9-12,15H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 398.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47055775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).