[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate

C17H26N2O5 — CID 11782719

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O5/c1-5-23-16(22)19-13-8-6-12(7-9-13)15(21)24-11-14(20)10-18-17(2,3)4/h6-9,14,18,20H,5,10-11H2,1-4H3,(H,19,22)
InChIKeyZAVLWQQAXWRUOQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.16
Rot. Bonds7

About [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate

[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate (PubChem CID 11782719) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
PubChem CID11782719
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O5/c1-5-23-16(22)19-13-8-6-12(7-9-13)15(21)24-11-14(20)10-18-17(2,3)4/h6-9,14,18,20H,5,10-11H2,1-4H3,(H,19,22)
InChIKeyZAVLWQQAXWRUOQ-UHFFFAOYSA-N
XLogP2.16
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]carbamate;hydrochloride
CID 15566893
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl N-[4-(2,2-dimethoxyethylamino)phenyl]carbamate
CID 63695809
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate (CID 11782719) is [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate?
The InChIKey is ZAVLWQQAXWRUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-5-23-16(22)19-13-8-6-12(7-9-13)15(21)24-11-14(20)10-18-17(2,3)4/h6-9,14,18,20H,5,10-11H2,1-4H3,(H,19,22).
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate has a molecular weight of 338.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 11782719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).