ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate

C23H29ClN2O5 — CID 13473046

IUPACethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C23H29ClN2O5/c1-5-30-22(29)18-12-15(26-21(28)17-8-6-7-9-19(17)24)10-11-20(18)31-14-16(27)13-25-23(2,3)4/h6-12,16,25,27H,5,13-14H2,1-4H3,(H,26,28)
InChIKeyZGEWBKHFXRXBBP-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.90
Rot. Bonds9

About ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate

ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate (PubChem CID 13473046) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
PubChem CID13473046
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Nameethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C23H29ClN2O5/c1-5-30-22(29)18-12-15(26-21(28)17-8-6-7-9-19(17)24)10-11-20(18)31-14-16(27)13-25-23(2,3)4/h6-12,16,25,27H,5,13-14H2,1-4H3,(H,26,28)
InChIKeyZGEWBKHFXRXBBP-UHFFFAOYSA-N
XLogP3.90
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-fluorobenzoyl)amino]benzoate
CID 13340126
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
ethyl N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]carbamate;hydrochloride
CID 15566893
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
ethyl 2-[[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113022610
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
CID 14853073
ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
CID 54156574
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate (CID 13473046) is ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate?
The InChIKey is ZGEWBKHFXRXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-5-30-22(29)18-12-15(26-21(28)17-8-6-7-9-19(17)24)10-11-20(18)31-14-16(27)13-25-23(2,3)4/h6-12,16,25,27H,5,13-14H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate?
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate has a molecular weight of 448.95 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate is sourced from PubChem (CID 13473046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).