tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate

C21H23N5O5 — CID 155282679

IUPACtert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)N(N)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N5O5/c1-21(2,3)31-20(30)26(22)23-19(29)24(13-14-9-5-4-6-10-14)25-17(27)15-11-7-8-12-16(15)18(25)28/h4-12H,13,22H2,1-3H3,(H,23,29)
InChIKeyMTMXAQKNMOVXSY-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate

tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate (PubChem CID 155282679) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
PubChem CID155282679
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Nametert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)N(N)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N5O5/c1-21(2,3)31-20(30)26(22)23-19(29)24(13-14-9-5-4-6-10-14)25-17(27)15-11-7-8-12-16(15)18(25)28/h4-12H,13,22H2,1-3H3,(H,23,29)
InChIKeyMTMXAQKNMOVXSY-UHFFFAOYSA-N
XLogP2.44
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
CID 155720631
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate?
The IUPAC name of tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate (CID 155282679) is tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate is CC(C)(C)OC(=O)N(N)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate?
The InChIKey is MTMXAQKNMOVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-21(2,3)31-20(30)26(22)23-19(29)24(13-14-9-5-4-6-10-14)25-17(27)15-11-7-8-12-16(15)18(25)28/h4-12H,13,22H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate?
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate has a molecular weight of 425.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate is sourced from PubChem (CID 155282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).