tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate

C24H26N4O5 — CID 25232250

IUPACtert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc2c1OCOC2
InChIInChI=1S/C24H26N4O5/c1-24(2,3)33-23(29)27-12-17-8-19(6-5-15(17)10-25)28-20(11-26)16-7-18-13-31-14-32-22(18)21(9-16)30-4/h5-9,20,28H,12-14H2,1-4H3,(H,27,29)
InChIKeyCRQSMMRHVJNPPT-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate (PubChem CID 25232250) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate
PubChem CID25232250
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Nametert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate
SMILESCOc1cc(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc2c1OCOC2
InChIInChI=1S/C24H26N4O5/c1-24(2,3)33-23(29)27-12-17-8-19(6-5-15(17)10-25)28-20(11-26)16-7-18-13-31-14-32-22(18)21(9-16)30-4/h5-9,20,28H,12-14H2,1-4H3,(H,27,29)
InChIKeyCRQSMMRHVJNPPT-UHFFFAOYSA-N
XLogP4.13
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
CID 165123500
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
CID 143779833
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate (CID 25232250) is tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate is COc1cc(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)cc2c1OCOC2.
What is the InChIKey of tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate?
The InChIKey is CRQSMMRHVJNPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-24(2,3)33-23(29)27-12-17-8-19(6-5-15(17)10-25)28-20(11-26)16-7-18-13-31-14-32-22(18)21(9-16)30-4/h5-9,20,28H,12-14H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate has a molecular weight of 450.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-5-[[cyano-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 25232250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).