N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine

C25H27NO3 — CID 134985455

IUPACN-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
SMILESCOc1ccc([C@H](N(O)C(C)(C)c2ccccc2)[C@]2(c3ccccc3)CO2)cc1
InChIInChI=1S/C25H27NO3/c1-24(2,20-10-6-4-7-11-20)26(27)23(19-14-16-22(28-3)17-15-19)25(18-29-25)21-12-8-5-9-13-21/h4-17,23,27H,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyXUDTXXYXZCMVIZ-UKILVPOCSA-N
MW389.50 g/mol
LogP5.29
Rot. Bonds7

About N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine

N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine (PubChem CID 134985455) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine.

Molecular Properties

Compound NameN-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
PubChem CID134985455
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC NameN-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
SMILESCOc1ccc([C@H](N(O)C(C)(C)c2ccccc2)[C@]2(c3ccccc3)CO2)cc1
InChIInChI=1S/C25H27NO3/c1-24(2,20-10-6-4-7-11-20)26(27)23(19-14-16-22(28-3)17-15-19)25(18-29-25)21-12-8-5-9-13-21/h4-17,23,27H,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyXUDTXXYXZCMVIZ-UKILVPOCSA-N
XLogP5.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N-[(R)-phenyl-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
CID 101407281
N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
CID 134985454
N-[(R)-(4-chlorophenyl)-[(2S,3S)-2,3-diphenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
CID 101407223
N-[2-(4-methoxyphenyl)propan-2-yl]-N-methylhydroxylamine
CID 82606296
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2-[tert-butyl(hydroxy)amino]-2-(4-methoxyphenyl)acetic acid
CID 14359896
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943
1-methoxy-4-(1,2,2-triphenylcyclopropyl)benzene
CID 12846254
N-[(4-methoxyphenyl)-phenylmethyl]-2,2-diphenylpropanamide
CID 5198788

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine?
The IUPAC name of N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine (CID 134985455) is N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine.
What is the SMILES notation for N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine?
The canonical SMILES for N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine is COc1ccc([C@H](N(O)C(C)(C)c2ccccc2)[C@]2(c3ccccc3)CO2)cc1.
What is the InChIKey of N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine?
The InChIKey is XUDTXXYXZCMVIZ-UKILVPOCSA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(2,20-10-6-4-7-11-20)26(27)23(19-14-16-22(28-3)17-15-19)25(18-29-25)21-12-8-5-9-13-21/h4-17,23,27H,18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine?
N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine has a molecular weight of 389.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-methoxyphenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine is sourced from PubChem (CID 134985455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).