N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide

C22H26ClN3O2 — CID 87034454

IUPACN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)ccc1C
InChIInChI=1S/C22H26ClN3O2/c1-16-4-7-19(14-21(16)24-17(2)27)22(28)26-11-3-10-25(12-13-26)15-18-5-8-20(23)9-6-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyIMJBFGWHRPYXDL-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.95
Rot. Bonds4

About N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide

N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide (PubChem CID 87034454) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
PubChem CID87034454
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)ccc1C
InChIInChI=1S/C22H26ClN3O2/c1-16-4-7-19(14-21(16)24-17(2)27)22(28)26-11-3-10-25(12-13-26)15-18-5-8-20(23)9-6-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyIMJBFGWHRPYXDL-UHFFFAOYSA-N
XLogP3.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
N-[5-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]acetamide
CID 86903584
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
N-[5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2-methylphenyl]acetamide
CID 166281479
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide (CID 87034454) is N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)ccc1C.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The InChIKey is IMJBFGWHRPYXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-16-4-7-19(14-21(16)24-17(2)27)22(28)26-11-3-10-25(12-13-26)15-18-5-8-20(23)9-6-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide has a molecular weight of 399.92 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide is sourced from PubChem (CID 87034454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).