tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate

C21H33N3O3 — CID 59143338

IUPACtert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-5-6-8-17-9-11-18(12-10-17)22-19(25)23-13-7-14-24(16-15-23)20(26)27-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,25)
InChIKeyCRAJUFDIWWSGMY-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 59143338) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID59143338
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-5-6-8-17-9-11-18(12-10-17)22-19(25)23-13-7-14-24(16-15-23)20(26)27-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,25)
InChIKeyCRAJUFDIWWSGMY-UHFFFAOYSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
N-(4-butylphenyl)-4-(3-cyclopropylpropanoyl)-1,4-diazepane-1-carboxamide
CID 24948113
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
N-[4-(3-hydroxypropyl)phenyl]azetidine-1-carboxamide
CID 143227744
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate (CID 59143338) is tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate is CCCCc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CRAJUFDIWWSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-6-8-17-9-11-18(12-10-17)22-19(25)23-13-7-14-24(16-15-23)20(26)27-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59143338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).