tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate

C20H30N2O5 — CID 177239150

IUPACtert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOc1cc2c(cc1N(C=O)CCCOC)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H30N2O5/c1-6-26-18-11-16-13-22(19(24)27-20(2,3)4)12-15(16)10-17(18)21(14-23)8-7-9-25-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyCTHGMVAVDAIXSS-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177239150) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID177239150
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOc1cc2c(cc1N(C=O)CCCOC)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H30N2O5/c1-6-26-18-11-16-13-22(19(24)27-20(2,3)4)12-15(16)10-17(18)21(14-23)8-7-9-25-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyCTHGMVAVDAIXSS-UHFFFAOYSA-N
XLogP3.34
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
5-Methyl-3-(3-m-tolyloxy-propyl)-3H-benzooxazol-2-one
CID 2130278
5-methyl-3-(4-propoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2141780
3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2(3H)-one
CID 2147692
3-(2-ethoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 851212
3-[(3-Methoxyphenyl)methyl]-5,6-dimethyl-1,3-benzoxazol-2-one
CID 52941350
3-(4-Isopropoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 647474
3-(4-Ethoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 648088
3-(4-butoxybenzyl)-5-methyl-1,3-benzoxazol-2(3H)-one
CID 2145485
3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2(3H)-one
CID 4914411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate (CID 177239150) is tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate is CCOc1cc2c(cc1N(C=O)CCCOC)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CTHGMVAVDAIXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-6-26-18-11-16-13-22(19(24)27-20(2,3)4)12-15(16)10-17(18)21(14-23)8-7-9-25-5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177239150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).