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

C19H29N3O3 — CID 171130205

IUPACtert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(NC(=O)CN2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O3/c1-15-7-5-8-16(13-15)20-17(23)14-21-9-6-10-22(12-11-21)18(24)25-19(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,20,23)
InChIKeyXQINZFMIMKJVIM-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.88
Rot. Bonds3

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

tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 171130205) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID171130205
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(NC(=O)CN2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H29N3O3/c1-15-7-5-8-16(13-15)20-17(23)14-21-9-6-10-22(12-11-21)18(24)25-19(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,20,23)
InChIKeyXQINZFMIMKJVIM-UHFFFAOYSA-N
XLogP2.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N-(4-methylphenyl)acetamide
CID 171327747
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 171130205) is tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is Cc1cccc(NC(=O)CN2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XQINZFMIMKJVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-15-7-5-8-16(13-15)20-17(23)14-21-9-6-10-22(12-11-21)18(24)25-19(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.88, 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-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171130205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).