N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide

C23H30ClN3O2 — CID 89271593

IUPACN-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3=CCC(Cl)C=C3)CC2)cc1
InChIInChI=1S/C23H30ClN3O2/c1-23(2,3)18-7-11-20(12-8-18)25-22(29)27-14-4-13-26(15-16-27)21(28)17-5-9-19(24)10-6-17/h5-9,11-12,19H,4,10,13-16H2,1-3H3,(H,25,29)
InChIKeyPTIFTRULRLOBHZ-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.54
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 89271593) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID89271593
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3=CCC(Cl)C=C3)CC2)cc1
InChIInChI=1S/C23H30ClN3O2/c1-23(2,3)18-7-11-20(12-8-18)25-22(29)27-14-4-13-26(15-16-27)21(28)17-5-9-19(24)10-6-17/h5-9,11-12,19H,4,10,13-16H2,1-3H3,(H,25,29)
InChIKeyPTIFTRULRLOBHZ-UHFFFAOYSA-N
XLogP4.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 54584424
4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 71097751
N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 59143461
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
N-(4-tert-butylphenyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505505
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 70810616
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(4-tert-butylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113112711

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide (CID 89271593) is N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3=CCC(Cl)C=C3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PTIFTRULRLOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-23(2,3)18-7-11-20(12-8-18)25-22(29)27-14-4-13-26(15-16-27)21(28)17-5-9-19(24)10-6-17/h5-9,11-12,19H,4,10,13-16H2,1-3H3,(H,25,29).
What are the key properties of N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 415.97 g/mol, XLogP of 4.54, 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-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 89271593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).