tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate

C20H30ClN3O3 — CID 78903590

IUPACtert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-12-4-11-23(13-14-24)15-18(25)22-10-9-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25)
InChIKeyCWAJCMOITPUDIL-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 78903590) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID78903590
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-12-4-11-23(13-14-24)15-18(25)22-10-9-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25)
InChIKeyCWAJCMOITPUDIL-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 78787213
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55551039
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 9131399
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 78903590) is tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC(=O)NCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CWAJCMOITPUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-12-4-11-23(13-14-24)15-18(25)22-10-9-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 78903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).