N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide

C23H27Cl2N3O2 — CID 54584424

IUPACN-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-23(2,3)17-5-7-20(8-6-17)26-22(30)28-10-4-9-27(11-12-28)21(29)16-13-18(24)15-19(25)14-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30)
InChIKeyHFOSMIYNMKJRQB-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.67
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 54584424) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID54584424
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC NameN-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-23(2,3)17-5-7-20(8-6-17)26-22(30)28-10-4-9-27(11-12-28)21(29)16-13-18(24)15-19(25)14-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30)
InChIKeyHFOSMIYNMKJRQB-UHFFFAOYSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 59143461
N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
CID 89271593
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
azetidin-1-yl-[3-chloro-5-(methylamino)phenyl]methanone
CID 146601728
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide (CID 54584424) is N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HFOSMIYNMKJRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-23(2,3)17-5-7-20(8-6-17)26-22(30)28-10-4-9-27(11-12-28)21(29)16-13-18(24)15-19(25)14-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30).
What are the key properties of N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 448.39 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54584424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).