tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate

C25H33N3O3 — CID 156873798

IUPACtert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCN(C(=O)NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-5-6-14-28(22-10-8-7-9-11-22)23(29)26-16-19-12-13-20-17-27(18-21(20)15-19)24(30)31-25(2,3)4/h7-13,15H,5-6,14,16-18H2,1-4H3,(H,26,29)
InChIKeyQGESJARNUNVWFU-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 156873798) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID156873798
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCN(C(=O)NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-5-6-14-28(22-10-8-7-9-11-22)23(29)26-16-19-12-13-20-17-27(18-21(20)15-19)24(30)31-25(2,3)4/h7-13,15H,5-6,14,16-18H2,1-4H3,(H,26,29)
InChIKeyQGESJARNUNVWFU-UHFFFAOYSA-N
XLogP5.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 86817653
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 102613535
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 156873798) is tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate is CCCCN(C(=O)NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)c1ccccc1.
What is the InChIKey of tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QGESJARNUNVWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-6-14-28(22-10-8-7-9-11-22)23(29)26-16-19-12-13-20-17-27(18-21(20)15-19)24(30)31-25(2,3)4/h7-13,15H,5-6,14,16-18H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 156873798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).