propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate

C19H23NO3 — CID 87794047

IUPACpropan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate
SMILESCCCN(C(=O)OOC(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c1-4-14-20(19(21)23-22-15(2)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeyNZRCJBXGQAQTSS-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.05
Rot. Bonds6

About propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate

propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate (PubChem CID 87794047) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate.

Molecular Properties

Compound Namepropan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate
PubChem CID87794047
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namepropan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate
SMILESCCCN(C(=O)OOC(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c1-4-14-20(19(21)23-22-15(2)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeyNZRCJBXGQAQTSS-UHFFFAOYSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-nitroethyl N-phenyl-N-propylcarbamate
CID 151642197
methyl N-ethyl-N-(4-phenylphenyl)carbamate;hydrochloride
CID 173118829
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
(4-phenylphenyl)-propan-2-ylcarbamic acid
CID 118254837
ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
CID 145264208
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
CID 67820332
N-butyl-2-methyl-N-phenylpentanamide
CID 17256785
2-(dipropylamino)-1-(4-phenylphenyl)ethanone
CID 82051052
3-bromo-N-phenyl-N-propylpropanamide
CID 118001559

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate?
The IUPAC name of propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate (CID 87794047) is propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate.
What is the SMILES notation for propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate?
The canonical SMILES for propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate is CCCN(C(=O)OOC(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate?
The InChIKey is NZRCJBXGQAQTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-14-20(19(21)23-22-15(2)3)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate?
propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate has a molecular weight of 313.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate is sourced from PubChem (CID 87794047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).