tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C19H28ClN3O3 — CID 171701584

IUPACtert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14-15(20)7-5-8-16(14)21-17(24)13-22-9-6-10-23(12-11-22)18(25)26-19(2,3)4/h5,7-8H,6,9-13H2,1-4H3,(H,21,24)
InChIKeyQYKSXEGWVKNZTQ-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 171701584) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID171701584
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14-15(20)7-5-8-16(14)21-17(24)13-22-9-6-10-23(12-11-22)18(25)26-19(2,3)4/h5,7-8H,6,9-13H2,1-4H3,(H,21,24)
InChIKeyQYKSXEGWVKNZTQ-UHFFFAOYSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 22199009
2-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735131
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
N-(3-chloro-2-methylphenyl)-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 134038865
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196540
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 9260111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 171701584) is tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is Cc1c(Cl)cccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is QYKSXEGWVKNZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-14-15(20)7-5-8-16(14)21-17(24)13-22-9-6-10-23(12-11-22)18(25)26-19(2,3)4/h5,7-8H,6,9-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171701584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).