3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate

C22H25N3O5 — CID 57179352

IUPAC3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate
SMILESCC(C)CCNC(=O)OC(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C22H25N3O5/c1-14(2)10-11-23-21(27)30-22(28)24-13-18(26)20-25-17-12-16(8-9-19(17)29-20)15-6-4-3-5-7-15/h3-9,12,14,18,26H,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyIUGNUAVJINACIU-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.01
Rot. Bonds7

About 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate

3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate (PubChem CID 57179352) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate
PubChem CID57179352
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate
SMILESCC(C)CCNC(=O)OC(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C22H25N3O5/c1-14(2)10-11-23-21(27)30-22(28)24-13-18(26)20-25-17-12-16(8-9-19(17)29-20)15-6-4-3-5-7-15/h3-9,12,14,18,26H,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyIUGNUAVJINACIU-UHFFFAOYSA-N
XLogP4.01
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamoyl]-N-(3-methylbutyl)carbamate
CID 18517718
N-(3-methylbutyl)-4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53085292
2-(2-methyl-1,3-benzoxazol-5-yl)-N-(3-methylbutyl)acetamide
CID 110773848
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
N-(3-methylbutyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745087
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
N-[(2R)-2,3-dihydroxypropyl]-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 125156599
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
CID 142191411

Frequently Asked Questions

What is the IUPAC name of 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate?
The IUPAC name of 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate (CID 57179352) is 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate.
What is the SMILES notation for 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate?
The canonical SMILES for 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate is CC(C)CCNC(=O)OC(=O)NCC(O)c1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate?
The InChIKey is IUGNUAVJINACIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(2)10-11-23-21(27)30-22(28)24-13-18(26)20-25-17-12-16(8-9-19(17)29-20)15-6-4-3-5-7-15/h3-9,12,14,18,26H,10-11,13H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate?
3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutylcarbamoyl N-[2-hydroxy-2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 57179352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).