N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

C24H30ClN3O2 — CID 78897984

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)N(C)C(C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H30ClN3O2/c1-18-6-4-7-21(16-18)24(30)28-13-5-12-27(14-15-28)17-23(29)26(3)19(2)20-8-10-22(25)11-9-20/h4,6-11,16,19H,5,12-15,17H2,1-3H3
InChIKeyKOFJTTZXCOJFNJ-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.02
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 78897984) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID78897984
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)N(C)C(C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H30ClN3O2/c1-18-6-4-7-21(16-18)24(30)28-13-5-12-27(14-15-28)17-23(29)26(3)19(2)20-8-10-22(25)11-9-20/h4,6-11,16,19H,5,12-15,17H2,1-3H3
InChIKeyKOFJTTZXCOJFNJ-UHFFFAOYSA-N
XLogP4.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 112841348
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 134045311
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
N-butan-2-yl-2-[4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 78898039
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
2-(4-chlorophenyl)-2-cyclopropyl-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110311064
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
2-(4-aminopiperidin-1-yl)-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 79323070

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 78897984) is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)N(C)C(C)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is KOFJTTZXCOJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-18-6-4-7-21(16-18)24(30)28-13-5-12-27(14-15-28)17-23(29)26(3)19(2)20-8-10-22(25)11-9-20/h4,6-11,16,19H,5,12-15,17H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 427.98 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 78897984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).