tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate

C17H23Cl2N3O3 — CID 2815818

IUPACtert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3O3/c1-17(2,3)25-16(24)22-6-4-5-21(7-8-22)15(23)20-14-10-12(18)9-13(19)11-14/h9-11H,4-8H2,1-3H3,(H,20,23)
InChIKeyGONWZFSJOIGETN-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.47
Rot. Bonds1

About tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 2815818) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID2815818
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC Nametert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3O3/c1-17(2,3)25-16(24)22-6-4-5-21(7-8-22)15(23)20-14-10-12(18)9-13(19)11-14/h9-11H,4-8H2,1-3H3,(H,20,23)
InChIKeyGONWZFSJOIGETN-UHFFFAOYSA-N
XLogP4.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
N-(4-tert-butylphenyl)-4-(3,5-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 54584424
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
N-(3-chloro-5-fluorophenyl)azepane-1-carboxamide
CID 103774779
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
N-(3,5-dichlorophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 17184931
4-cycloheptyl-N-(3,5-dichlorophenyl)piperazine-1-carboxamide
CID 113110558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate (CID 2815818) is tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is GONWZFSJOIGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O3/c1-17(2,3)25-16(24)22-6-4-5-21(7-8-22)15(23)20-14-10-12(18)9-13(19)11-14/h9-11H,4-8H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 388.30 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).